 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Trans_Neu_CuCl_H2O.com
 Output=ala_SS_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-21504.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     21512.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                12-May-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed May 12 11:02:36 2021, MaxMem=  4294967296 cpu:        75.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------------
 Alanine_SS_Trans_Neu_CuCl_H2O
 -----------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.38724   1.07904  -0.21526 
 C                     2.86149  -0.19303   0.45027 
 C                     3.77935  -0.96908  -0.49123 
 H                     3.2418   -1.29051  -1.37625 
 H                     4.15922  -1.84187   0.02579 
 H                     4.6264   -0.36882  -0.80025 
 N                     1.67163  -0.97214   0.80914 
 H                     3.41203   0.08258   1.34415 
 H                     1.41173  -0.7803    1.77583 
 H                     1.86311  -1.95949   0.73962 
 O                     3.21161   2.07762  -0.34523 
 H                     4.06165   1.92934   0.07174 
 O                     1.26115   1.18022  -0.65696 
 H                    -3.13999  -1.67368  -0.26544 
 C                    -3.65943  -0.76947  -0.55983 
 O                    -1.17982   0.37369   1.32963 
 H                    -1.74719  -0.32757  -2.10488 
 H                    -4.0132   -0.8826   -1.57801 
 H                    -4.5247   -0.63732   0.07862 
 C                    -2.29072   0.66398   0.94857 
 H                    -1.24738   1.16537  -1.68225 
 N                    -1.52953   0.25967  -1.31462 
 C                    -2.73057   0.44075  -0.48499 
 H                    -3.99447   1.38124   1.39897 
 O                    -3.15339   1.15621   1.79769 
 H                    -3.26955   1.32514  -0.8116 
 O                     0.68089  -0.05795   3.38668 
 H                    -0.11039   0.32561   3.0008 
 H                     1.05289   0.60451   3.96096 
 O                    -0.68108   2.98556  -1.75343 
 H                     0.23477   2.83648  -1.52203 
 H                    -0.69554   3.65535  -2.43017 
 Cu                    0.04661  -0.53704  -0.31961 
 Cl                   -0.40392  -2.7187   -0.88064 
 
 Add virtual bond connecting atoms O30        and H21        Dist= 3.60D+00.
 Add virtual bond connecting atoms O27        and H9         Dist= 3.61D+00.
 Add virtual bond connecting atoms H28        and O16        Dist= 3.75D+00.
 The following ModRedundant input section has been read:
 
 Add atom     30 valence  3 ND=      2 dihedral      21     30     31     32
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14          12           1          16           1          16           1           1          16
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  15.9949146   1.0078250   1.0078250  15.9949146
 NucSpn=           1           2           0           1           0           1           0           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000   8.0000000   1.0000000   1.0000000   8.0000000

  Atom        31          32          33          34
 IAtWgt=           1           1          63          35
 AtmWgt=   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed May 12 11:03:07 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5119         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3014         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2138         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5268         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4668         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0854         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0832         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0832         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0192         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0081         calculate D2E/DX2 analytically  !
 ! R12   R(7,33)                 2.0258         calculate D2E/DX2 analytically  !
 ! R13   R(9,27)                 1.9107         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                0.9583         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                1.0835         calculate D2E/DX2 analytically  !
 ! R16   R(15,18)                1.0838         calculate D2E/DX2 analytically  !
 ! R17   R(15,19)                1.0834         calculate D2E/DX2 analytically  !
 ! R18   R(15,23)                1.5274         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.2098         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                1.9847         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.0083         calculate D2E/DX2 analytically  !
 ! R22   R(20,23)                1.516          calculate D2E/DX2 analytically  !
 ! R23   R(20,25)                1.3067         calculate D2E/DX2 analytically  !
 ! R24   R(21,22)                1.0174         calculate D2E/DX2 analytically  !
 ! R25   R(21,30)                1.9076         calculate D2E/DX2 analytically  !
 ! R26   R(22,23)                1.4709         calculate D2E/DX2 analytically  !
 ! R27   R(22,33)                2.0271         calculate D2E/DX2 analytically  !
 ! R28   R(23,26)                1.086          calculate D2E/DX2 analytically  !
 ! R29   R(24,25)                0.9576         calculate D2E/DX2 analytically  !
 ! R30   R(27,28)                0.9603         calculate D2E/DX2 analytically  !
 ! R31   R(27,29)                0.9524         calculate D2E/DX2 analytically  !
 ! R32   R(30,31)                0.9563         calculate D2E/DX2 analytically  !
 ! R33   R(30,32)                0.9523         calculate D2E/DX2 analytically  !
 ! R34   R(33,34)                2.2973         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.3958         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.4197         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.1664         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              110.168          calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.4657         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              107.9371         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              111.6254         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.3893         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              110.1719         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              110.8539         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              109.0282         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.3678         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.9418         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.61           calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              107.9651         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.8107         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.442          calculate D2E/DX2 analytically  !
 ! A18   A(2,7,33)             113.5961         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             107.3479         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,33)             106.4681         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,33)            108.9219         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.5587         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.9418         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.9381         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           110.8762         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           107.7972         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           109.1011         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           111.1106         calculate D2E/DX2 analytically  !
 ! A29   A(20,16,28)           139.9833         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,23)           121.9333         calculate D2E/DX2 analytically  !
 ! A31   A(16,20,25)           119.4675         calculate D2E/DX2 analytically  !
 ! A32   A(23,20,25)           118.58           calculate D2E/DX2 analytically  !
 ! A33   A(22,21,30)           160.9552         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,21)           107.164          calculate D2E/DX2 analytically  !
 ! A35   A(17,22,23)           109.7236         calculate D2E/DX2 analytically  !
 ! A36   A(17,22,33)           108.8842         calculate D2E/DX2 analytically  !
 ! A37   A(21,22,23)           108.7028         calculate D2E/DX2 analytically  !
 ! A38   A(21,22,33)           108.1577         calculate D2E/DX2 analytically  !
 ! A39   A(23,22,33)           113.9801         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,20)           109.8422         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,22)           111.8005         calculate D2E/DX2 analytically  !
 ! A42   A(15,23,26)           109.1895         calculate D2E/DX2 analytically  !
 ! A43   A(20,23,22)           108.3345         calculate D2E/DX2 analytically  !
 ! A44   A(20,23,26)           107.9672         calculate D2E/DX2 analytically  !
 ! A45   A(22,23,26)           109.6266         calculate D2E/DX2 analytically  !
 ! A46   A(20,25,24)           113.4404         calculate D2E/DX2 analytically  !
 ! A47   A(9,27,28)             97.3199         calculate D2E/DX2 analytically  !
 ! A48   A(9,27,29)            128.4565         calculate D2E/DX2 analytically  !
 ! A49   A(28,27,29)           106.6381         calculate D2E/DX2 analytically  !
 ! A50   A(16,28,27)           142.3789         calculate D2E/DX2 analytically  !
 ! A51   A(21,30,31)            97.2687         calculate D2E/DX2 analytically  !
 ! A52   A(21,30,32)           133.8802         calculate D2E/DX2 analytically  !
 ! A53   A(31,30,32)           107.2272         calculate D2E/DX2 analytically  !
 ! A54   A(7,33,34)             95.1304         calculate D2E/DX2 analytically  !
 ! A55   A(22,33,34)            95.7903         calculate D2E/DX2 analytically  !
 ! A56   L(7,9,27,8,-1)        181.2611         calculate D2E/DX2 analytically  !
 ! A57   L(7,33,22,34,-1)      190.9206         calculate D2E/DX2 analytically  !
 ! A58   L(7,9,27,8,-2)        164.6036         calculate D2E/DX2 analytically  !
 ! A59   L(7,33,22,34,-2)      178.6376         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -74.2784         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           163.9085         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            45.1039         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           104.1592         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -17.6539         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)          -136.4585         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -4.5642         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         176.9627         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)            -63.7386         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)            176.3395         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)             57.3087         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             55.573          calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -64.3489         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            176.6203         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            177.7663         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)             57.8444         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)            -61.1864         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -94.9489         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           146.8544         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,33)            24.1394         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)            144.1511         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)            25.9545         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,33)           -96.7605         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)             22.4088         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)           -95.7879         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,33)           141.4971         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,28)          111.2115         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,27,29)           -2.6789         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,27,28)        -123.6169         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,27,29)         122.4927         calculate D2E/DX2 analytically  !
 ! D31   D(33,7,27,28)          -7.5986         calculate D2E/DX2 analytically  !
 ! D32   D(33,7,27,29)        -121.489          calculate D2E/DX2 analytically  !
 ! D33   D(2,7,33,34)          128.4834         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,33,34)         -110.5339         calculate D2E/DX2 analytically  !
 ! D35   D(10,7,33,34)           4.9353         calculate D2E/DX2 analytically  !
 ! D36   D(14,15,23,20)        -63.3601         calculate D2E/DX2 analytically  !
 ! D37   D(14,15,23,22)         56.9388         calculate D2E/DX2 analytically  !
 ! D38   D(14,15,23,26)        178.4221         calculate D2E/DX2 analytically  !
 ! D39   D(18,15,23,20)        176.6576         calculate D2E/DX2 analytically  !
 ! D40   D(18,15,23,22)        -63.0435         calculate D2E/DX2 analytically  !
 ! D41   D(18,15,23,26)         58.4398         calculate D2E/DX2 analytically  !
 ! D42   D(19,15,23,20)         57.9442         calculate D2E/DX2 analytically  !
 ! D43   D(19,15,23,22)        178.2432         calculate D2E/DX2 analytically  !
 ! D44   D(19,15,23,26)        -60.2735         calculate D2E/DX2 analytically  !
 ! D45   D(28,16,20,23)       -175.3708         calculate D2E/DX2 analytically  !
 ! D46   D(28,16,20,25)          3.0126         calculate D2E/DX2 analytically  !
 ! D47   D(20,16,28,27)        161.6042         calculate D2E/DX2 analytically  !
 ! D48   D(16,20,23,15)        104.8212         calculate D2E/DX2 analytically  !
 ! D49   D(16,20,23,22)        -17.5574         calculate D2E/DX2 analytically  !
 ! D50   D(16,20,23,26)       -136.2073         calculate D2E/DX2 analytically  !
 ! D51   D(25,20,23,15)        -73.576          calculate D2E/DX2 analytically  !
 ! D52   D(25,20,23,22)        164.0454         calculate D2E/DX2 analytically  !
 ! D53   D(25,20,23,26)         45.3955         calculate D2E/DX2 analytically  !
 ! D54   D(16,20,25,24)        178.1355         calculate D2E/DX2 analytically  !
 ! D55   D(23,20,25,24)         -3.4268         calculate D2E/DX2 analytically  !
 ! D56   D(30,21,22,17)        177.9643         calculate D2E/DX2 analytically  !
 ! D57   D(30,21,22,23)         59.4442         calculate D2E/DX2 analytically  !
 ! D58   D(30,21,22,33)        -64.791          calculate D2E/DX2 analytically  !
 ! D59   D(22,21,30,31)         75.6488         calculate D2E/DX2 analytically  !
 ! D60   D(22,21,30,32)       -161.8804         calculate D2E/DX2 analytically  !
 ! D61   D(17,22,23,15)         30.0627         calculate D2E/DX2 analytically  !
 ! D62   D(17,22,23,20)        151.2391         calculate D2E/DX2 analytically  !
 ! D63   D(17,22,23,26)        -91.1679         calculate D2E/DX2 analytically  !
 ! D64   D(21,22,23,15)        146.9572         calculate D2E/DX2 analytically  !
 ! D65   D(21,22,23,20)        -91.8665         calculate D2E/DX2 analytically  !
 ! D66   D(21,22,23,26)         25.7266         calculate D2E/DX2 analytically  !
 ! D67   D(33,22,23,15)        -92.3342         calculate D2E/DX2 analytically  !
 ! D68   D(33,22,23,20)         28.8422         calculate D2E/DX2 analytically  !
 ! D69   D(33,22,23,26)        146.4352         calculate D2E/DX2 analytically  !
 ! D70   D(17,22,33,34)        -29.4807         calculate D2E/DX2 analytically  !
 ! D71   D(21,22,33,34)       -145.6119         calculate D2E/DX2 analytically  !
 ! D72   D(23,22,33,34)         93.3755         calculate D2E/DX2 analytically  !
 ! D73   D(9,27,28,16)          10.3812         calculate D2E/DX2 analytically  !
 ! D74   D(29,27,28,16)        144.2347         calculate D2E/DX2 analytically  !
 ! D75   D(21,30,31,32)        140.4562         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    178 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 11:03:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.387242    1.079037   -0.215256
      2          6           0        2.861494   -0.193025    0.450268
      3          6           0        3.779351   -0.969079   -0.491232
      4          1           0        3.241801   -1.290510   -1.376253
      5          1           0        4.159223   -1.841866    0.025792
      6          1           0        4.626399   -0.368818   -0.800250
      7          7           0        1.671630   -0.972143    0.809139
      8          1           0        3.412030    0.082584    1.344145
      9          1           0        1.411732   -0.780298    1.775829
     10          1           0        1.863113   -1.959494    0.739623
     11          8           0        3.211609    2.077618   -0.345226
     12          1           0        4.061649    1.929339    0.071736
     13          8           0        1.261151    1.180224   -0.656958
     14          1           0       -3.139994   -1.673676   -0.265440
     15          6           0       -3.659431   -0.769466   -0.559828
     16          8           0       -1.179824    0.373694    1.329627
     17          1           0       -1.747191   -0.327565   -2.104885
     18          1           0       -4.013203   -0.882599   -1.578012
     19          1           0       -4.524703   -0.637318    0.078617
     20          6           0       -2.290716    0.663976    0.948568
     21          1           0       -1.247381    1.165372   -1.682250
     22          7           0       -1.529528    0.259665   -1.314615
     23          6           0       -2.730565    0.440749   -0.484991
     24          1           0       -3.994469    1.381239    1.398970
     25          8           0       -3.153393    1.156214    1.797694
     26          1           0       -3.269553    1.325142   -0.811597
     27          8           0        0.680886   -0.057953    3.386681
     28          1           0       -0.110385    0.325610    3.000803
     29          1           0        1.052891    0.604511    3.960955
     30          8           0       -0.681075    2.985562   -1.753433
     31          1           0        0.234765    2.836476   -1.522031
     32          1           0       -0.695540    3.655345   -2.430167
     33         29           0        0.046611   -0.537044   -0.319606
     34         17           0       -0.403924   -2.718699   -0.880643
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511945   0.000000
     3  C    2.491768   1.526808   0.000000
     4  H    2.773615   2.164552   1.084223   0.000000
     5  H    3.424864   2.140784   1.083224   1.763912   0.000000
     6  H    2.729895   2.170159   1.083188   1.760229   1.752275
     7  N    2.401838   1.466830   2.476583   2.709748   2.749213
     8  H    2.115382   1.085388   2.146981   3.052037   2.449461
     9  H    2.893642   2.050320   3.283416   3.680365   3.426115
    10  H    3.227875   2.049611   2.483525   2.612518   2.407387
    11  O    1.301398   2.431298   3.102581   3.522530   4.049442
    12  H    1.899741   2.467405   2.966050   3.624397   3.772747
    13  O    1.213845   2.381777   3.314860   3.247289   4.242405
    14  H    6.174972   6.222734   6.958791   6.489070   7.306961
    15  C    6.332294   6.623824   7.441776   6.968862   7.913554
    16  O    3.950713   4.174529   5.450870   5.444459   5.925716
    17  H    4.758441   5.271327   5.792934   5.133051   6.458995
    18  H    6.831604   7.200756   7.868448   7.269263   8.383372
    19  H    7.127918   7.408875   8.330192   7.928549   8.767229
    20  C    4.838394   5.246715   6.448690   6.311383   6.980865
    21  H    3.920460   4.824493   5.589494   5.126182   6.418119
    22  N    4.149825   4.754031   5.511077   5.017213   6.210878
    23  C    5.164505   5.705042   6.660830   6.281780   7.276016
    24  H    6.589635   7.098068   8.338413   8.197787   8.874498
    25  O    5.895469   6.309902   7.603880   7.547112   8.099535
    26  H    5.693463   6.441030   7.419780   7.039759   8.118982
    27  O    4.144677   3.660030   5.046667   5.546442   5.155264
    28  H    4.141114   3.950478   5.385218   5.745225   5.637215
    29  H    4.409808   4.028900   5.452682   6.071921   5.578491
    30  O    3.926244   5.244951   6.093253   5.815154   7.063865
    31  H    3.070734   4.468506   5.301781   5.108378   6.299525
    32  H    4.587672   5.979912   6.720820   6.408968   7.734325
    33  Cu   2.846254   2.938473   3.761576   3.448689   4.328445
    34  Cl   4.759847   4.337431   4.551110   3.946728   4.734213
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.418303   0.000000
     8  H    2.505371   2.104204   0.000000
     9  H    4.139998   1.019236   2.220835   0.000000
    10  H    3.540792   1.008147   2.633377   1.633392   0.000000
    11  O    2.862469   3.606263   2.621889   3.988247   4.392449
    12  H    2.522068   3.830738   2.334852   4.155493   4.516930
    13  O    3.707419   2.636402   3.136161   3.128062   3.488642
    14  H    7.893386   4.979819   6.971674   5.067851   5.111059
    15  C    8.298994   5.507755   7.372697   5.583198   5.796829
    16  O    6.228959   3.195775   4.601095   2.871751   3.879605
    17  H    6.505876   4.538210   6.219453   5.024311   4.877367
    18  H    8.689742   6.166347   8.037703   6.378764   6.407981
    19  H    9.197128   6.248225   8.069173   6.175940   6.556620
    20  C    7.209127   4.289115   5.745939   4.059361   4.917372
    21  H    6.134570   4.392791   5.660531   4.776487   5.030450
    22  N    6.209267   4.034240   5.614210   4.391284   4.544730
    23  C    7.408084   4.801079   6.419151   4.874514   5.325666
    24  H    9.067449   6.163683   7.519690   5.834490   6.775434
    25  O    8.342673   5.365444   6.668071   4.958924   5.999374
    26  H    8.075623   5.685032   7.129847   5.748224   6.288034
    27  O    5.761432   2.908787   3.413334   1.910697   3.467050
    28  H    6.112884   3.108558   3.900126   2.245091   3.772178
    29  H    6.032114   3.578075   3.561690   2.611750   4.196136
    30  O    6.350567   5.269291   5.897099   5.569312   6.094407
    31  H    5.484645   4.690897   5.088605   5.034102   5.546884
    32  H    6.868301   6.124561   6.624363   6.465750   6.936908
    33  Cu   4.608012   2.025849   3.805003   2.512683   2.538702
    34  Cl   5.552707   3.195895   5.230523   3.756441   2.888098
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958338   0.000000
    13  O    2.169511   2.989140   0.000000
    14  H    7.377088   8.059719   5.260048   0.000000
    15  C    7.440641   8.203505   5.293662   1.083547   0.000000
    16  O    4.999317   5.610291   3.248903   3.252419   3.320438
    17  H    5.785413   6.601054   3.663338   2.671231   2.497827
    18  H    7.904464   8.708151   5.737804   1.763843   1.083814
    19  H    8.209814   8.961764   6.109062   1.763472   1.083407
    20  C    5.826480   6.536247   3.931919   2.767617   2.490662
    21  H    4.743671   5.643218   2.710014   3.694527   3.289592
    22  N    5.169434   5.997586   3.011284   2.726202   2.483002
    23  C    6.165088   6.975673   4.063274   2.164862   1.527420
    24  H    7.446793   8.183092   5.647016   3.582303   2.928254
    25  O    6.778963   7.458786   5.051148   3.502139   3.085811
    26  H    6.541344   7.408904   4.535658   3.050899   2.145408
    27  O    4.989224   5.134954   4.268584   5.526995   5.909275
    28  H    5.030019   5.343898   3.998836   4.883034   5.145193
    29  H    5.037192   5.092526   4.658319   6.374389   6.673175
    30  O    4.237971   5.190403   2.869450   5.474386   4.939183
    31  H    3.289732   4.243587   2.131898   5.771437   5.393831
    32  H    4.701278   5.645304   3.619273   6.249789   5.644623
    33  Cu   4.105402   4.728290   2.130240   3.383684   3.721085
    34  Cl   6.030208   6.515568   4.245481   2.992762   3.807986
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.550992   0.000000
    18  H    4.249785   2.391750   0.000000
    19  H    3.711521   3.546576   1.751061   0.000000
    20  C    1.209773   3.256094   3.426728   2.727797   0.000000
    21  H    3.114919   1.630120   3.443083   4.134148   2.874221
    22  N    2.669702   1.008337   2.746413   3.422973   2.421750
    23  C    2.387914   2.044844   2.142686   2.167675   1.516044
    24  H    2.990348   4.499697   3.740018   2.469626   1.902657
    25  O    2.174028   4.405579   4.036263   2.837688   1.306723
    26  H    3.139596   2.592609   2.452453   2.493819   2.119774
    27  O    2.807139   6.010453   6.882056   6.194926   3.911009
    28  H    1.984651   5.401280   6.136555   5.380762   3.013304
    29  H    3.458638   6.745639   7.652252   6.908273   4.500858
    30  O    4.071347   3.498133   5.108475   5.590630   3.909158
    31  H    4.024712   3.778760   5.646227   6.105887   4.147490
    32  H    5.013962   4.132233   5.685595   6.275623   4.786306
    33  Cu   2.248012   2.539454   4.264397   4.589722   2.917844
    34  Cl   3.879460   3.003441   4.109073   4.715204   4.283513
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017383   0.000000
    23  C    2.039201   1.470904   0.000000
    24  H    4.133643   3.833720   2.455867   0.000000
    25  O    3.967742   3.623148   2.429264   0.957615   0.000000
    26  H    2.207429   2.101417   1.085970   2.327070   2.617332
    27  O    5.559568   5.204709   5.184259   5.280266   4.324439
    28  H    4.891722   4.543253   4.362265   4.332012   3.375985
    29  H    6.119770   5.883829   5.840188   5.713398   4.762027
    30  O    1.907580   2.888416   3.505057   4.846656   4.697805
    31  H    2.239423   3.129809   3.950714   5.341946   5.032243
    32  H    2.657795   3.670236   4.273016   5.542272   5.491949
    33  Cu   2.535633   2.027067   2.948921   4.792039   4.194056
    34  Cl   4.054627   3.213404   3.943591   5.907465   5.454175
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.928276   0.000000
    28  H    5.051119   0.960277   0.000000
    29  H    6.479204   0.952385   1.533913   0.000000
    30  O    3.216251   6.126883   5.477572   6.428862   0.000000
    31  H    3.881893   5.715960   5.184554   5.976130   0.956314
    32  H    3.830817   7.036963   6.397263   7.294590   0.952254
    33  Cu   3.834936   3.790567   3.434230   4.543011   3.872227
    34  Cl   4.956738   5.144554   4.941620   6.050381   5.777298
                   31         32         33         34
    31  H    0.000000
    32  H    1.536465   0.000000
    33  Cu   3.586344   4.751987   0.000000
    34  Cl   5.628434   6.566163   2.297251   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.387242    1.079037   -0.215256
      2          6           0        2.861494   -0.193025    0.450268
      3          6           0        3.779351   -0.969079   -0.491232
      4          1           0        3.241801   -1.290510   -1.376253
      5          1           0        4.159223   -1.841866    0.025792
      6          1           0        4.626399   -0.368818   -0.800250
      7          7           0        1.671630   -0.972143    0.809139
      8          1           0        3.412030    0.082584    1.344145
      9          1           0        1.411732   -0.780298    1.775829
     10          1           0        1.863113   -1.959494    0.739623
     11          8           0        3.211609    2.077618   -0.345226
     12          1           0        4.061649    1.929339    0.071736
     13          8           0        1.261151    1.180224   -0.656958
     14          1           0       -3.139994   -1.673676   -0.265440
     15          6           0       -3.659431   -0.769466   -0.559828
     16          8           0       -1.179824    0.373694    1.329627
     17          1           0       -1.747191   -0.327565   -2.104885
     18          1           0       -4.013203   -0.882599   -1.578012
     19          1           0       -4.524703   -0.637318    0.078617
     20          6           0       -2.290716    0.663976    0.948568
     21          1           0       -1.247381    1.165372   -1.682250
     22          7           0       -1.529528    0.259665   -1.314615
     23          6           0       -2.730565    0.440749   -0.484991
     24          1           0       -3.994469    1.381239    1.398970
     25          8           0       -3.153393    1.156214    1.797694
     26          1           0       -3.269553    1.325142   -0.811597
     27          8           0        0.680886   -0.057953    3.386681
     28          1           0       -0.110385    0.325610    3.000803
     29          1           0        1.052891    0.604511    3.960955
     30          8           0       -0.681075    2.985562   -1.753433
     31          1           0        0.234765    2.836476   -1.522031
     32          1           0       -0.695540    3.655345   -2.430167
     33         29           0        0.046611   -0.537044   -0.319606
     34         17           0       -0.403924   -2.718699   -0.880643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4602037      0.2898460      0.2641369
 Leave Link  202 at Wed May 12 11:03:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.1710691706 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2621
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       7.17%
 GePol: Cavity surface area                          =    341.546 Ang**2
 GePol: Cavity volume                                =    358.027 Ang**3
 Leave Link  301 at Wed May 12 11:03:07 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.49D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 11:03:53 2021, MaxMem=  4294967296 cpu:       693.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 11:03:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39701258018    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed May 12 11:03:56 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20608923.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2615.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.74D-15 for   2581     13.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2615.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.91D-12 for   2261   2253.
 E= -2899.42923443032    
 DIIS: error= 9.57D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.42923443032     IErMin= 1 ErrMin= 9.57D-02
 ErrMax= 9.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D+01 BMatP= 1.46D+01
 IDIUse=3 WtCom= 4.34D-02 WtEn= 9.57D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.121 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.23D-02 MaxDP=3.35D+00              OVMax= 7.33D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.13D-03    CP:  1.31D+00
 E= -2899.74133051553     Delta-E=       -0.312096085212 Rises=F Damp=T
 DIIS: error= 4.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2899.74133051553     IErMin= 2 ErrMin= 4.43D-02
 ErrMax= 4.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D+00 BMatP= 1.46D+01
 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01
 Coeff-Com:  0.288D+00 0.712D+00
 Coeff-En:   0.389D+00 0.611D+00
 Coeff:      0.333D+00 0.667D+00
 Gap=     0.517 Goal=   None    Shift=    0.000
 Gap=    -0.009 Goal=   None    Shift=    0.000
 RMSDP=9.57D-03 MaxDP=1.37D+00 DE=-3.12D-01 OVMax= 7.70D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.15D-03    CP:  1.04D+00  2.77D-01
 E= -2900.70234370618     Delta-E=       -0.961013190645 Rises=F Damp=F
 DIIS: error= 6.42D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.70234370618     IErMin= 3 ErrMin= 6.42D-03
 ErrMax= 6.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-01 BMatP= 4.13D+00
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02
 Coeff-Com:  0.777D-01 0.132D+00 0.790D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.727D-01 0.123D+00 0.804D+00
 Gap=     0.358 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.11D-03 MaxDP=2.82D-01 DE=-9.61D-01 OVMax= 6.05D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-03    CP:  1.01D+00  1.60D-01  9.29D-01
 E= -2900.74878852596     Delta-E=       -0.046444819782 Rises=F Damp=F
 DIIS: error= 4.62D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.74878852596     IErMin= 4 ErrMin= 4.62D-03
 ErrMax= 4.62D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 3.58D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02
 Coeff-Com: -0.179D-02 0.221D-01 0.388D+00 0.592D+00
 Coeff-En:   0.000D+00 0.000D+00 0.232D+00 0.768D+00
 Coeff:     -0.171D-02 0.211D-01 0.381D+00 0.600D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.04D-04 MaxDP=7.50D-02 DE=-4.64D-02 OVMax= 2.78D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.72D-04    CP:  1.00D+00  1.70D-01  9.58D-01  8.02D-01
 E= -2900.77543138216     Delta-E=       -0.026642856199 Rises=F Damp=F
 DIIS: error= 1.64D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77543138216     IErMin= 5 ErrMin= 1.64D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-03 BMatP= 1.63D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
 Coeff-Com: -0.892D-02 0.130D-01 0.105D+00 0.212D+00 0.680D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.877D-02 0.128D-01 0.103D+00 0.208D+00 0.685D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=2.20D-02 DE=-2.66D-02 OVMax= 9.75D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  1.01D+00  1.82D-01  9.46D-01  8.24D-01  9.11D-01
 E= -2900.77668029726     Delta-E=       -0.001248915103 Rises=F Damp=F
 DIIS: error= 8.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77668029726     IErMin= 6 ErrMin= 8.10D-04
 ErrMax= 8.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 6.71D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.10D-03
 Coeff-Com: -0.547D-02 0.758D-02-0.996D-02 0.243D-03 0.267D+00 0.740D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.542D-02 0.752D-02-0.988D-02 0.241D-03 0.265D+00 0.742D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.36D-02 DE=-1.25D-03 OVMax= 1.05D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.03D-05    CP:  1.01D+00  1.90D-01  9.46D-01  8.44D-01  9.68D-01
                    CP:  9.22D-01
 E= -2900.77701530167     Delta-E=       -0.000335004407 Rises=F Damp=F
 DIIS: error= 3.47D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77701530167     IErMin= 7 ErrMin= 3.47D-04
 ErrMax= 3.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.30D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
 Coeff-Com: -0.115D-02 0.199D-02-0.228D-01-0.372D-01-0.454D-01 0.260D+00
 Coeff-Com:  0.845D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.114D-02 0.198D-02-0.227D-01-0.371D-01-0.452D-01 0.259D+00
 Coeff:      0.845D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.62D-05 MaxDP=1.19D-02 DE=-3.35D-04 OVMax= 7.84D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  1.01D+00  1.96D-01  9.41D-01  8.54D-01  1.00D+00
                    CP:  1.05D+00  1.31D+00
 E= -2900.77711680682     Delta-E=       -0.000101505156 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77711680682     IErMin= 8 ErrMin= 1.87D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 2.18D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03
 Coeff-Com:  0.603D-03-0.933D-03-0.286D-02-0.748D-02-0.875D-01-0.107D+00
 Coeff-Com:  0.315D+00 0.890D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.602D-03-0.931D-03-0.286D-02-0.746D-02-0.874D-01-0.107D+00
 Coeff:      0.314D+00 0.890D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.24D-05 MaxDP=4.69D-03 DE=-1.02D-04 OVMax= 5.46D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.01D+00  1.99D-01  9.39D-01  8.57D-01  1.00D+00
                    CP:  1.11D+00  1.49D+00  1.13D+00
 E= -2900.77715393408     Delta-E=       -0.000037127253 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77715393408     IErMin= 9 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 4.56D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com:  0.925D-05 0.341D-03 0.249D-02 0.373D-02-0.883D-03-0.398D-01
 Coeff-Com: -0.746D-01 0.145D+00 0.964D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.923D-05 0.340D-03 0.249D-02 0.373D-02-0.881D-03-0.397D-01
 Coeff:     -0.745D-01 0.145D+00 0.964D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.42D-03 DE=-3.71D-05 OVMax= 2.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.34D-06    CP:  1.01D+00  2.00D-01  9.38D-01  8.56D-01  1.00D+00
                    CP:  1.12D+00  1.54D+00  1.30D+00  1.42D+00
 E= -2900.77716918368     Delta-E=       -0.000015249605 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77716918368     IErMin=10 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 1.33D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.247D-03 0.447D-03 0.268D-02 0.519D-02 0.228D-01 0.505D-02
 Coeff-Com: -0.122D+00-0.188D+00 0.270D+00 0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.247D-03 0.446D-03 0.268D-02 0.518D-02 0.228D-01 0.504D-02
 Coeff:     -0.122D+00-0.188D+00 0.270D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=2.32D-03 DE=-1.52D-05 OVMax= 2.02D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.32D-06    CP:  1.01D+00  2.01D-01  9.38D-01  8.56D-01  1.00D+00
                    CP:  1.12D+00  1.59D+00  1.46D+00  1.83D+00  1.62D+00
 E= -2900.77718311437     Delta-E=       -0.000013930684 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77718311437     IErMin=11 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 7.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com:  0.523D-04-0.337D-03-0.297D-02-0.444D-02-0.377D-02 0.323D-01
 Coeff-Com:  0.833D-01-0.116D+00-0.815D+00-0.241D+00 0.207D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.522D-04-0.337D-03-0.297D-02-0.443D-02-0.376D-02 0.322D-01
 Coeff:      0.832D-01-0.116D+00-0.814D+00-0.241D+00 0.207D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.00D-05 MaxDP=1.95D-03 DE=-1.39D-05 OVMax= 4.30D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.99D-06    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.01D+00
                    CP:  1.15D+00  1.66D+00  1.65D+00  2.59D+00  3.00D+00
                    CP:  2.65D+00
 E= -2900.77720529904     Delta-E=       -0.000022184671 Rises=F Damp=F
 DIIS: error= 8.13D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77720529904     IErMin=12 ErrMin= 8.13D-05
 ErrMax= 8.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-03-0.708D-03-0.260D-02-0.489D-02-0.104D-01 0.189D-01
 Coeff-Com:  0.103D+00 0.467D-01-0.336D+00-0.774D+00 0.583D+00 0.138D+01
 Coeff:      0.290D-03-0.708D-03-0.260D-02-0.489D-02-0.104D-01 0.189D-01
 Coeff:      0.103D+00 0.467D-01-0.336D+00-0.774D+00 0.583D+00 0.138D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=1.91D-03 DE=-2.22D-05 OVMax= 3.97D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.01D+00
                    CP:  1.15D+00  1.72D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00
 E= -2900.77721787740     Delta-E=       -0.000012578361 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77721787740     IErMin=13 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 3.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.116D-03 0.424D-03 0.307D-04 0.239D-02-0.574D-04
 Coeff-Com: -0.100D-01 0.556D-01 0.278D+00-0.112D+00-0.958D+00 0.476D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.112D-03-0.116D-03 0.424D-03 0.307D-04 0.239D-02-0.574D-04
 Coeff:     -0.100D-01 0.556D-01 0.278D+00-0.112D+00-0.958D+00 0.476D+00
 Coeff:      0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.30D-03 DE=-1.26D-05 OVMax= 3.41D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.46D-06    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.77D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.84D+00
 E= -2900.77722278538     Delta-E=       -0.000004907984 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77722278538     IErMin=14 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-04 0.102D-03 0.711D-03 0.101D-02 0.100D-02-0.651D-02
 Coeff-Com: -0.194D-01 0.284D-01 0.140D+00 0.955D-01-0.476D+00-0.794D-01
 Coeff-Com:  0.497D+00 0.817D+00
 Coeff:     -0.170D-04 0.102D-03 0.711D-03 0.101D-02 0.100D-02-0.651D-02
 Coeff:     -0.194D-01 0.284D-01 0.140D+00 0.955D-01-0.476D+00-0.794D-01
 Coeff:      0.497D+00 0.817D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=3.95D-04 DE=-4.91D-06 OVMax= 9.72D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.78D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.35D+00
 E= -2900.77722322308     Delta-E=       -0.000000437702 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77722322308     IErMin=15 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04 0.614D-04 0.200D-03 0.406D-03-0.106D-02-0.419D-02
 Coeff-Com: -0.415D-02 0.731D-02 0.515D-02 0.392D-01-0.133D-01-0.971D-01
 Coeff-Com: -0.404D-01 0.322D+00 0.786D+00
 Coeff:     -0.262D-04 0.614D-04 0.200D-03 0.406D-03-0.106D-02-0.419D-02
 Coeff:     -0.415D-02 0.731D-02 0.515D-02 0.392D-01-0.133D-01-0.971D-01
 Coeff:     -0.404D-01 0.322D+00 0.786D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=2.18D-04 DE=-4.38D-07 OVMax= 2.06D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.79D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.43D+00  1.21D+00
 E= -2900.77722327299     Delta-E=       -0.000000049909 Rises=F Damp=F
 DIIS: error= 5.80D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77722327299     IErMin=16 ErrMin= 5.80D-06
 ErrMax= 5.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 6.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-05 0.250D-05-0.647D-04-0.316D-04-0.460D-03-0.107D-03
 Coeff-Com:  0.174D-02-0.444D-02-0.180D-01-0.601D-02 0.863D-01-0.192D-01
 Coeff-Com: -0.116D+00-0.749D-01 0.273D+00 0.878D+00
 Coeff:     -0.501D-05 0.250D-05-0.647D-04-0.316D-04-0.460D-03-0.107D-03
 Coeff:      0.174D-02-0.444D-02-0.180D-01-0.601D-02 0.863D-01-0.192D-01
 Coeff:     -0.116D+00-0.749D-01 0.273D+00 0.878D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.91D-07 MaxDP=6.98D-05 DE=-4.99D-08 OVMax= 7.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.79D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00  1.45D+00  1.30D+00
                    CP:  1.37D+00
 E= -2900.77722329183     Delta-E=       -0.000000018836 Rises=F Damp=F
 DIIS: error= 5.47D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77722329183     IErMin=17 ErrMin= 5.47D-06
 ErrMax= 5.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-05-0.134D-04-0.347D-04-0.741D-04 0.304D-03 0.842D-03
 Coeff-Com:  0.337D-03-0.202D-02 0.423D-03-0.263D-02 0.180D-02 0.113D-01
 Coeff-Com:  0.243D-02-0.564D-01-0.124D+00 0.463D-01 0.112D+01
 Coeff:      0.570D-05-0.134D-04-0.347D-04-0.741D-04 0.304D-03 0.842D-03
 Coeff:      0.337D-03-0.202D-02 0.423D-03-0.263D-02 0.180D-02 0.113D-01
 Coeff:      0.243D-02-0.564D-01-0.124D+00 0.463D-01 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=4.22D-05 DE=-1.88D-08 OVMax= 6.70D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.79D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.46D+00  1.35D+00
                    CP:  1.56D+00  1.29D+00
 E= -2900.77722330566     Delta-E=       -0.000000013828 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77722330566     IErMin=18 ErrMin= 4.73D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 7.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.463D-05-0.345D-05-0.498D-04 0.377D-03 0.597D-03
 Coeff-Com: -0.414D-03 0.506D-03 0.303D-02 0.233D-02-0.322D-01 0.127D-01
 Coeff-Com:  0.551D-01 0.224D-01-0.193D+00-0.505D+00 0.369D+00 0.126D+01
 Coeff:      0.409D-05-0.463D-05-0.345D-05-0.498D-04 0.377D-03 0.597D-03
 Coeff:     -0.414D-03 0.506D-03 0.303D-02 0.233D-02-0.322D-01 0.127D-01
 Coeff:      0.551D-01 0.224D-01-0.193D+00-0.505D+00 0.369D+00 0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=3.73D-05 DE=-1.38D-08 OVMax= 9.15D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.79D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.46D+00  1.36D+00
                    CP:  1.73D+00  1.76D+00  2.07D+00
 E= -2900.77722332128     Delta-E=       -0.000000015627 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77722332128     IErMin=19 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 5.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-05 0.958D-05 0.577D-04 0.102D-03-0.274D-03-0.853D-03
 Coeff-Com: -0.946D-04 0.262D-02 0.316D-02-0.249D-02-0.850D-02-0.423D-02
 Coeff-Com:  0.865D-02 0.472D-01 0.726D-01-0.874D-01-0.109D+01 0.135D+00
 Coeff-Com:  0.193D+01
 Coeff:     -0.479D-05 0.958D-05 0.577D-04 0.102D-03-0.274D-03-0.853D-03
 Coeff:     -0.946D-04 0.262D-02 0.316D-02-0.249D-02-0.850D-02-0.423D-02
 Coeff:      0.865D-02 0.472D-01 0.726D-01-0.874D-01-0.109D+01 0.135D+00
 Coeff:      0.193D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.08D-07 MaxDP=6.62D-05 DE=-1.56D-08 OVMax= 1.64D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  1.01D+00  2.01D-01  9.37D-01  8.57D-01  1.02D+00
                    CP:  1.17D+00  1.79D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.47D+00  1.39D+00
                    CP:  1.97D+00  2.46D+00  3.00D+00  2.39D+00
 E= -2900.77722333896     Delta-E=       -0.000000017680 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722333896     IErMin=20 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-06 0.151D-05-0.289D-05 0.944D-05-0.190D-03-0.291D-03
 Coeff-Com:  0.312D-04-0.267D-04 0.779D-03-0.191D-02 0.759D-02-0.937D-03
 Coeff-Com: -0.172D-01-0.132D-01 0.615D-01 0.231D+00-0.735D-01-0.619D+00
 Coeff-Com: -0.112D+00 0.154D+01
 Coeff:     -0.954D-06 0.151D-05-0.289D-05 0.944D-05-0.190D-03-0.291D-03
 Coeff:      0.312D-04-0.267D-04 0.779D-03-0.191D-02 0.759D-02-0.937D-03
 Coeff:     -0.172D-01-0.132D-01 0.615D-01 0.231D+00-0.735D-01-0.619D+00
 Coeff:     -0.112D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=3.84D-05 DE=-1.77D-08 OVMax= 1.11D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77722334417     Delta-E=       -0.000000005203 Rises=F Damp=F
 DIIS: error= 7.61D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334417     IErMin=20 ErrMin= 7.61D-07
 ErrMax= 7.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-06-0.866D-05-0.964D-05 0.501D-04 0.110D-03-0.245D-03
 Coeff-Com: -0.725D-03-0.391D-04 0.233D-02 0.294D-02-0.193D-02-0.789D-02
 Coeff-Com: -0.107D-01 0.795D-02 0.881D-01 0.238D+00-0.215D+00-0.527D+00
 Coeff-Com:  0.442D+00 0.982D+00
 Coeff:     -0.804D-06-0.866D-05-0.964D-05 0.501D-04 0.110D-03-0.245D-03
 Coeff:     -0.725D-03-0.391D-04 0.233D-02 0.294D-02-0.193D-02-0.789D-02
 Coeff:     -0.107D-01 0.795D-02 0.881D-01 0.238D+00-0.215D+00-0.527D+00
 Coeff:      0.442D+00 0.982D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.41D-05 DE=-5.20D-09 OVMax= 4.20D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00
 E= -2900.77722334496     Delta-E=       -0.000000000797 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334496     IErMin=20 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-05-0.106D-04 0.917D-04 0.182D-03-0.719D-04-0.399D-03
 Coeff-Com: -0.132D-02 0.169D-02 0.440D-03-0.126D-02 0.181D-02 0.265D-02
 Coeff-Com: -0.139D-01-0.568D-01 0.852D-01 0.165D+00-0.118D+00-0.418D+00
 Coeff-Com:  0.284D+00 0.107D+01
 Coeff:     -0.582D-05-0.106D-04 0.917D-04 0.182D-03-0.719D-04-0.399D-03
 Coeff:     -0.132D-02 0.169D-02 0.440D-03-0.126D-02 0.181D-02 0.265D-02
 Coeff:     -0.139D-01-0.568D-01 0.852D-01 0.165D+00-0.118D+00-0.418D+00
 Coeff:      0.284D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=1.15D-05 DE=-7.97D-10 OVMax= 2.25D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.44D+00
 E= -2900.77722334523     Delta-E=       -0.000000000271 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334523     IErMin=20 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-06-0.876D-05-0.214D-05 0.106D-03 0.123D-03-0.248D-03
 Coeff-Com: -0.751D-03 0.299D-04 0.336D-03 0.181D-02 0.224D-02-0.369D-02
 Coeff-Com: -0.288D-01-0.496D-01 0.837D-01 0.120D+00-0.194D+00-0.234D+00
 Coeff-Com:  0.196D+00 0.111D+01
 Coeff:     -0.284D-06-0.876D-05-0.214D-05 0.106D-03 0.123D-03-0.248D-03
 Coeff:     -0.751D-03 0.299D-04 0.336D-03 0.181D-02 0.224D-02-0.369D-02
 Coeff:     -0.288D-01-0.496D-01 0.837D-01 0.120D+00-0.194D+00-0.234D+00
 Coeff:      0.196D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=2.71D-06 DE=-2.71D-10 OVMax= 1.18D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  1.57D+00  1.32D+00
 E= -2900.77722334525     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334525     IErMin=20 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 3.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-04-0.236D-04 0.657D-04 0.499D-04 0.323D-03-0.668D-03
 Coeff-Com:  0.794D-04 0.240D-03 0.683D-04-0.424D-03 0.181D-02 0.845D-02
 Coeff-Com: -0.289D-01-0.250D-01 0.494D-01 0.749D-01-0.113D+00-0.259D+00
 Coeff-Com:  0.141D+00 0.115D+01
 Coeff:     -0.217D-04-0.236D-04 0.657D-04 0.499D-04 0.323D-03-0.668D-03
 Coeff:      0.794D-04 0.240D-03 0.683D-04-0.424D-03 0.181D-02 0.845D-02
 Coeff:     -0.289D-01-0.250D-01 0.494D-01 0.749D-01-0.113D+00-0.259D+00
 Coeff:      0.141D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.87D-06 DE=-1.82D-11 OVMax= 7.67D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.72D-09    CP:  1.00D+00  1.62D+00  1.57D+00  1.40D+00
 E= -2900.77722334520     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77722334525     IErMin=20 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-05-0.387D-04-0.762D-04 0.674D-04 0.282D-03 0.252D-03
 Coeff-Com: -0.302D-03-0.957D-03-0.836D-03 0.278D-02 0.146D-01 0.157D-01
 Coeff-Com: -0.414D-01-0.472D-01 0.102D+00 0.897D-01-0.123D+00-0.496D+00
 Coeff-Com:  0.121D+00 0.136D+01
 Coeff:     -0.526D-05-0.387D-04-0.762D-04 0.674D-04 0.282D-03 0.252D-03
 Coeff:     -0.302D-03-0.957D-03-0.836D-03 0.278D-02 0.146D-01 0.157D-01
 Coeff:     -0.414D-01-0.472D-01 0.102D+00 0.897D-01-0.123D+00-0.496D+00
 Coeff:      0.121D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.05D-06 DE= 4.73D-11 OVMax= 7.48D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.02D-09    CP:  1.00D+00  1.64D+00  1.74D+00  1.67D+00  1.74D+00
 E= -2900.77722334538     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334538     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.861D-05 0.748D-04-0.266D-03 0.307D-03-0.116D-03-0.182D-04
 Coeff-Com: -0.123D-03 0.673D-03-0.253D-04-0.528D-02 0.762D-02 0.140D-01
 Coeff-Com: -0.128D-01-0.442D-01 0.481D-01 0.133D+00-0.134D-01-0.655D+00
 Coeff-Com: -0.159D+00 0.169D+01
 Coeff:     -0.861D-05 0.748D-04-0.266D-03 0.307D-03-0.116D-03-0.182D-04
 Coeff:     -0.123D-03 0.673D-03-0.253D-04-0.528D-02 0.762D-02 0.140D-01
 Coeff:     -0.128D-01-0.442D-01 0.481D-01 0.133D+00-0.134D-01-0.655D+00
 Coeff:     -0.159D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.38D-06 DE=-1.77D-10 OVMax= 8.01D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.48D-09    CP:  1.00D+00  1.65D+00  1.82D+00  1.93D+00  2.49D+00
                    CP:  2.06D+00
 E= -2900.77722334547     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77722334547     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 5.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.841D-04-0.448D-04-0.395D-04-0.344D-03 0.255D-03 0.541D-03
 Coeff-Com:  0.471D-03-0.210D-02-0.101D-01-0.373D-02 0.287D-01 0.215D-01
 Coeff-Com: -0.794D-01-0.368D-01 0.123D+00 0.333D+00-0.293D+00-0.104D+01
 Coeff-Com:  0.514D+00 0.144D+01
 Coeff:      0.841D-04-0.448D-04-0.395D-04-0.344D-03 0.255D-03 0.541D-03
 Coeff:      0.471D-03-0.210D-02-0.101D-01-0.373D-02 0.287D-01 0.215D-01
 Coeff:     -0.794D-01-0.368D-01 0.123D+00 0.333D+00-0.293D+00-0.104D+01
 Coeff:      0.514D+00 0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.16D-06 DE=-9.09D-11 OVMax= 8.23D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.71D-09    CP:  1.00D+00  1.65D+00  1.88D+00  2.07D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00
 E= -2900.77722334537     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77722334547     IErMin=20 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-13 BMatP= 3.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.188D-03-0.958D-04 0.608D-04 0.246D-03-0.262D-03
 Coeff-Com: -0.512D-03 0.589D-03-0.393D-02-0.871D-03 0.973D-02 0.423D-02
 Coeff-Com: -0.293D-01-0.342D-01 0.818D-01 0.242D+00-0.196D+00-0.688D+00
 Coeff-Com:  0.422D+00 0.119D+01
 Coeff:      0.174D-03-0.188D-03-0.958D-04 0.608D-04 0.246D-03-0.262D-03
 Coeff:     -0.512D-03 0.589D-03-0.393D-02-0.871D-03 0.973D-02 0.423D-02
 Coeff:     -0.293D-01-0.342D-01 0.818D-01 0.242D+00-0.196D+00-0.688D+00
 Coeff:      0.422D+00 0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.31D-09 MaxDP=1.27D-06 DE= 1.00D-10 OVMax= 4.74D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.29D-09    CP:  1.00D+00  1.66D+00  1.90D+00  2.15D+00  3.00D+00
                    CP:  3.00D+00  2.45D+00  1.90D+00
 E= -2900.77722334536     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.77722334547     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 9.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-05 0.597D-04-0.131D-03 0.201D-04 0.199D-03 0.443D-03
 Coeff-Com:  0.880D-03-0.720D-03-0.381D-02-0.284D-02 0.161D-01 0.455D-02
 Coeff-Com: -0.277D-01-0.722D-01 0.801D-01 0.256D+00-0.200D+00-0.358D+00
 Coeff-Com:  0.160D+00 0.115D+01
 Coeff:     -0.535D-05 0.597D-04-0.131D-03 0.201D-04 0.199D-03 0.443D-03
 Coeff:      0.880D-03-0.720D-03-0.381D-02-0.284D-02 0.161D-01 0.455D-02
 Coeff:     -0.277D-01-0.722D-01 0.801D-01 0.256D+00-0.200D+00-0.358D+00
 Coeff:      0.160D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.62D-09 MaxDP=3.02D-07 DE= 9.09D-12 OVMax= 1.63D-06

 Error on total polarization charges =  0.01425
 SCF Done:  E(UBHandHLYP) =  -2900.77722335     A.U. after   29 cycles
            NFock= 29  Conv=0.36D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896582559309D+03 PE=-1.078652586652D+04 EE= 3.032995014699D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 11:18:25 2021, MaxMem=  4294967296 cpu:     13568.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.77319024D+02


 **** Warning!!: The largest beta MO coefficient is  0.78877086D+02

 Leave Link  801 at Wed May 12 11:18:26 2021, MaxMem=  4294967296 cpu:        18.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 11:18:28 2021, MaxMem=  4294967296 cpu:        30.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 11:18:29 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 11:28:02 2021, MaxMem=  4294967296 cpu:      9129.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.82D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.02D+01 5.51D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.59D-01 1.89D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.55D-03 8.91D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 8.43D-05 7.07D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 7.31D-07 5.55D-05.
     95 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 6.29D-09 7.33D-06.
     39 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 6.06D-11 4.97D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 5.38D-13 4.40D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 8.55D-15 4.72D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 1.59D-15 2.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.69 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 12:22:40 2021, MaxMem=  4294967296 cpu:     52281.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37876-102.74865 -39.75263 -34.83925 -34.81932
 Alpha  occ. eigenvalues --  -34.79875 -19.77619 -19.77050 -19.73223 -19.72287
 Alpha  occ. eigenvalues --  -19.69459 -19.69167 -14.84811 -14.84726 -10.78208
 Alpha  occ. eigenvalues --  -10.77608 -10.67236 -10.66972 -10.60256 -10.59858
 Alpha  occ. eigenvalues --   -9.82522  -7.47593  -7.47269  -7.47251  -4.78070
 Alpha  occ. eigenvalues --   -3.24600  -3.20713  -3.16605  -1.31928  -1.31163
 Alpha  occ. eigenvalues --   -1.22762  -1.21995  -1.16815  -1.16498  -1.08162
 Alpha  occ. eigenvalues --   -1.07875  -0.90699  -0.90316  -0.86739  -0.80146
 Alpha  occ. eigenvalues --   -0.79604  -0.76855  -0.76082  -0.66833  -0.66053
 Alpha  occ. eigenvalues --   -0.64779  -0.63939  -0.63077  -0.62740  -0.62395
 Alpha  occ. eigenvalues --   -0.61458  -0.60799  -0.59897  -0.59185  -0.58481
 Alpha  occ. eigenvalues --   -0.57677  -0.55712  -0.54519  -0.54032  -0.53958
 Alpha  occ. eigenvalues --   -0.52109  -0.51410  -0.49831  -0.49688  -0.49430
 Alpha  occ. eigenvalues --   -0.48059  -0.47704  -0.47400  -0.46491  -0.46234
 Alpha  occ. eigenvalues --   -0.44834  -0.44263  -0.43116  -0.42702  -0.41358
 Alpha  occ. eigenvalues --   -0.41296  -0.41182  -0.40369  -0.34660  -0.34475
 Alpha  occ. eigenvalues --   -0.34164
 Alpha virt. eigenvalues --   -0.00515   0.00282   0.00720   0.01477   0.01731
 Alpha virt. eigenvalues --    0.01850   0.02781   0.03540   0.04089   0.04560
 Alpha virt. eigenvalues --    0.05243   0.05444   0.05924   0.06490   0.06730
 Alpha virt. eigenvalues --    0.06987   0.07705   0.07773   0.08633   0.08763
 Alpha virt. eigenvalues --    0.09309   0.10092   0.10303   0.10700   0.10836
 Alpha virt. eigenvalues --    0.11019   0.11401   0.11889   0.12090   0.13005
 Alpha virt. eigenvalues --    0.13428   0.13561   0.14035   0.14439   0.14804
 Alpha virt. eigenvalues --    0.15005   0.15421   0.15825   0.15936   0.16319
 Alpha virt. eigenvalues --    0.16529   0.16835   0.17276   0.17737   0.17847
 Alpha virt. eigenvalues --    0.18099   0.18375   0.18909   0.19114   0.19316
 Alpha virt. eigenvalues --    0.20346   0.20627   0.21318   0.21731   0.22063
 Alpha virt. eigenvalues --    0.22398   0.22413   0.23143   0.23492   0.24024
 Alpha virt. eigenvalues --    0.24223   0.24583   0.24823   0.25215   0.25694
 Alpha virt. eigenvalues --    0.25883   0.26111   0.26391   0.26721   0.27118
 Alpha virt. eigenvalues --    0.27801   0.27980   0.28453   0.28756   0.29508
 Alpha virt. eigenvalues --    0.29733   0.30349   0.30843   0.31159   0.31472
 Alpha virt. eigenvalues --    0.31966   0.32314   0.32628   0.32853   0.32958
 Alpha virt. eigenvalues --    0.33261   0.33990   0.34747   0.35675   0.35896
 Alpha virt. eigenvalues --    0.36215   0.36592   0.37660   0.38086   0.38537
 Alpha virt. eigenvalues --    0.39172   0.39439   0.39518   0.39910   0.40346
 Alpha virt. eigenvalues --    0.42202   0.42447   0.43029   0.43414   0.44359
 Alpha virt. eigenvalues --    0.44675   0.45766   0.47164   0.47239   0.48496
 Alpha virt. eigenvalues --    0.49387   0.50191   0.50476   0.51526   0.52164
 Alpha virt. eigenvalues --    0.53162   0.53409   0.53684   0.54513   0.55655
 Alpha virt. eigenvalues --    0.56675   0.57166   0.57798   0.58505   0.59369
 Alpha virt. eigenvalues --    0.59654   0.60833   0.61775   0.61851   0.62715
 Alpha virt. eigenvalues --    0.63615   0.63834   0.65284   0.66079   0.66289
 Alpha virt. eigenvalues --    0.66815   0.68181   0.69036   0.69870   0.70885
 Alpha virt. eigenvalues --    0.71936   0.72225   0.72622   0.73269   0.73987
 Alpha virt. eigenvalues --    0.74184   0.75896   0.76883   0.77097   0.78395
 Alpha virt. eigenvalues --    0.78613   0.79478   0.79792   0.80333   0.81360
 Alpha virt. eigenvalues --    0.82858   0.83794   0.85223   0.86421   0.88708
 Alpha virt. eigenvalues --    0.90968   0.91657   0.92712   0.94944   0.98213
 Alpha virt. eigenvalues --    0.98528   1.01116   1.02059   1.03360   1.04306
 Alpha virt. eigenvalues --    1.05844   1.06502   1.07469   1.08870   1.09791
 Alpha virt. eigenvalues --    1.10790   1.13204   1.13995   1.14841   1.14980
 Alpha virt. eigenvalues --    1.16850   1.17170   1.17935   1.18809   1.19421
 Alpha virt. eigenvalues --    1.20276   1.20735   1.21812   1.23123   1.23206
 Alpha virt. eigenvalues --    1.24887   1.25003   1.27120   1.29054   1.30057
 Alpha virt. eigenvalues --    1.31300   1.31826   1.32846   1.34231   1.35278
 Alpha virt. eigenvalues --    1.36840   1.37449   1.38769   1.39608   1.41581
 Alpha virt. eigenvalues --    1.43243   1.44578   1.45587   1.47333   1.48677
 Alpha virt. eigenvalues --    1.50138   1.51453   1.52217   1.52816   1.54542
 Alpha virt. eigenvalues --    1.54758   1.56086   1.56360   1.58126   1.58648
 Alpha virt. eigenvalues --    1.60407   1.61432   1.63030   1.63636   1.63816
 Alpha virt. eigenvalues --    1.65795   1.67382   1.67768   1.69248   1.71015
 Alpha virt. eigenvalues --    1.71570   1.72319   1.72591   1.72734   1.74117
 Alpha virt. eigenvalues --    1.76083   1.76322   1.76939   1.77220   1.82008
 Alpha virt. eigenvalues --    1.82485   1.83625   1.84403   1.85385   1.86331
 Alpha virt. eigenvalues --    1.87025   1.88890   1.90520   1.90836   1.92698
 Alpha virt. eigenvalues --    1.93123   1.94741   1.95658   1.97377   1.98257
 Alpha virt. eigenvalues --    2.01881   2.03136   2.04475   2.06395   2.07128
 Alpha virt. eigenvalues --    2.08388   2.09816   2.11552   2.12165   2.13822
 Alpha virt. eigenvalues --    2.15567   2.17047   2.17383   2.18017   2.19454
 Alpha virt. eigenvalues --    2.20652   2.20982   2.22695   2.25555   2.25888
 Alpha virt. eigenvalues --    2.28594   2.29783   2.30908   2.32650   2.34160
 Alpha virt. eigenvalues --    2.34605   2.36878   2.39328   2.41770   2.42024
 Alpha virt. eigenvalues --    2.42651   2.46692   2.47665   2.48205   2.51567
 Alpha virt. eigenvalues --    2.56703   2.59724   2.61009   2.61505   2.62262
 Alpha virt. eigenvalues --    2.64367   2.64678   2.65034   2.65752   2.67545
 Alpha virt. eigenvalues --    2.68762   2.69125   2.69327   2.70629   2.71193
 Alpha virt. eigenvalues --    2.71564   2.72299   2.72992   2.78939   2.80308
 Alpha virt. eigenvalues --    2.80884   2.82908   2.83530   2.83897   2.85306
 Alpha virt. eigenvalues --    2.87609   2.88301   2.88773   2.94304   2.94828
 Alpha virt. eigenvalues --    2.96537   2.97543   2.99127   2.99612   3.01446
 Alpha virt. eigenvalues --    3.03822   3.05100   3.06417   3.08056   3.12567
 Alpha virt. eigenvalues --    3.13162   3.15262   3.15783   3.17627   3.18494
 Alpha virt. eigenvalues --    3.20105   3.23888   3.25630   3.26040   3.27085
 Alpha virt. eigenvalues --    3.29124   3.29942   3.33361   3.33486   3.36827
 Alpha virt. eigenvalues --    3.38733   3.41462   3.43665   3.45238   3.46533
 Alpha virt. eigenvalues --    3.48120   3.48174   3.48552   3.52962   3.65240
 Alpha virt. eigenvalues --    3.66381   3.70664   3.70878   3.80758   3.82613
 Alpha virt. eigenvalues --    3.89555   3.89805   3.94468   3.94665   3.96265
 Alpha virt. eigenvalues --    3.96879   4.01429   4.02003   4.04057   4.04557
 Alpha virt. eigenvalues --    4.05285   4.05967   4.08496   4.09029   4.09813
 Alpha virt. eigenvalues --    4.10713   4.15299   4.20183   4.20952   4.26829
 Alpha virt. eigenvalues --    4.27868   4.29610   4.34319   4.37479   4.47914
 Alpha virt. eigenvalues --    4.49994   4.92550   4.93143   4.99452   5.00488
 Alpha virt. eigenvalues --    5.15858   5.17541   5.21705   5.24556   5.25365
 Alpha virt. eigenvalues --    5.27240   5.48848   5.50323   5.59603   5.60040
 Alpha virt. eigenvalues --    5.66208   5.66578   5.83255   5.84987   5.89458
 Alpha virt. eigenvalues --    5.90112   6.12832   6.16080   7.62254   7.67003
 Alpha virt. eigenvalues --    7.69592   7.73098   7.79412  10.06987  10.17055
 Alpha virt. eigenvalues --   10.21465  10.32410  24.21566  24.22032  24.25461
 Alpha virt. eigenvalues --   24.28016  24.39754  24.40289  26.31098  26.53028
 Alpha virt. eigenvalues --   26.77973  32.99581  36.10434  36.12823  43.74942
 Alpha virt. eigenvalues --   43.78631  43.86571  50.47862  50.49315  50.52395
 Alpha virt. eigenvalues --   50.53261  50.60228  50.62153 185.52755 217.11795
 Alpha virt. eigenvalues --  982.31872
  Beta  occ. eigenvalues -- -325.37871-102.74791 -39.72346 -34.79808 -34.79267
  Beta  occ. eigenvalues --  -34.78914 -19.77618 -19.77051 -19.73101 -19.72259
  Beta  occ. eigenvalues --  -19.69459 -19.69168 -14.84600 -14.84518 -10.78208
  Beta  occ. eigenvalues --  -10.77606 -10.67240 -10.66978 -10.60256 -10.59858
  Beta  occ. eigenvalues --   -9.82447  -7.47341  -7.47226  -7.47209  -4.71593
  Beta  occ. eigenvalues --   -3.14092  -3.13403  -3.12498  -1.31859  -1.31147
  Beta  occ. eigenvalues --   -1.22603  -1.21957  -1.16815  -1.16499  -1.07814
  Beta  occ. eigenvalues --   -1.07550  -0.90592  -0.90221  -0.86170  -0.80106
  Beta  occ. eigenvalues --   -0.79587  -0.76713  -0.76033  -0.66155  -0.65766
  Beta  occ. eigenvalues --   -0.64365  -0.63778  -0.62751  -0.62531  -0.61740
  Beta  occ. eigenvalues --   -0.60833  -0.59528  -0.58907  -0.58327  -0.57592
  Beta  occ. eigenvalues --   -0.54218  -0.52686  -0.52252  -0.51801  -0.51073
  Beta  occ. eigenvalues --   -0.50976  -0.49712  -0.49596  -0.49262  -0.47746
  Beta  occ. eigenvalues --   -0.47608  -0.47226  -0.46502  -0.46326  -0.44834
  Beta  occ. eigenvalues --   -0.44297  -0.43580  -0.42330  -0.41936  -0.41225
  Beta  occ. eigenvalues --   -0.41080  -0.40183  -0.37243  -0.34239  -0.33921
  Beta virt. eigenvalues --   -0.04222  -0.00424   0.00304   0.00738   0.01481
  Beta virt. eigenvalues --    0.01734   0.01856   0.02791   0.03549   0.04107
  Beta virt. eigenvalues --    0.04568   0.05307   0.05492   0.05937   0.06498
  Beta virt. eigenvalues --    0.06739   0.07053   0.07710   0.07787   0.08640
  Beta virt. eigenvalues --    0.08773   0.09319   0.10143   0.10316   0.10730
  Beta virt. eigenvalues --    0.10899   0.11043   0.11418   0.11940   0.12178
  Beta virt. eigenvalues --    0.13026   0.13462   0.13580   0.14041   0.14471
  Beta virt. eigenvalues --    0.14816   0.15067   0.15431   0.15920   0.15982
  Beta virt. eigenvalues --    0.16350   0.16606   0.16856   0.17310   0.17773
  Beta virt. eigenvalues --    0.17861   0.18115   0.18402   0.18926   0.19147
  Beta virt. eigenvalues --    0.19329   0.20372   0.20686   0.21325   0.21746
  Beta virt. eigenvalues --    0.22136   0.22424   0.22446   0.23180   0.23519
  Beta virt. eigenvalues --    0.24047   0.24323   0.24692   0.24850   0.25246
  Beta virt. eigenvalues --    0.25772   0.25966   0.26183   0.26455   0.26798
  Beta virt. eigenvalues --    0.27156   0.27865   0.28020   0.28492   0.28785
  Beta virt. eigenvalues --    0.29548   0.29814   0.30411   0.30863   0.31179
  Beta virt. eigenvalues --    0.31508   0.32052   0.32331   0.32653   0.32894
  Beta virt. eigenvalues --    0.32986   0.33296   0.34018   0.34765   0.35702
  Beta virt. eigenvalues --    0.35935   0.36252   0.36622   0.37692   0.38165
  Beta virt. eigenvalues --    0.38668   0.39198   0.39499   0.39580   0.39958
  Beta virt. eigenvalues --    0.40411   0.42246   0.42473   0.43070   0.43467
  Beta virt. eigenvalues --    0.44427   0.44705   0.45788   0.47211   0.47331
  Beta virt. eigenvalues --    0.48565   0.49440   0.50269   0.50574   0.51556
  Beta virt. eigenvalues --    0.52199   0.53238   0.53478   0.53748   0.54610
  Beta virt. eigenvalues --    0.55764   0.56763   0.57292   0.57924   0.58632
  Beta virt. eigenvalues --    0.59488   0.59710   0.60897   0.61796   0.61880
  Beta virt. eigenvalues --    0.62766   0.63648   0.63878   0.65312   0.66117
  Beta virt. eigenvalues --    0.66318   0.66908   0.68202   0.69072   0.69894
  Beta virt. eigenvalues --    0.70966   0.72013   0.72269   0.72638   0.73321
  Beta virt. eigenvalues --    0.74015   0.74305   0.75931   0.76974   0.77198
  Beta virt. eigenvalues --    0.78438   0.78669   0.79511   0.79846   0.80401
  Beta virt. eigenvalues --    0.81393   0.82888   0.84509   0.85278   0.86454
  Beta virt. eigenvalues --    0.88782   0.91021   0.91710   0.92780   0.94991
  Beta virt. eigenvalues --    0.98410   0.98698   1.01346   1.02167   1.03468
  Beta virt. eigenvalues --    1.04405   1.05972   1.06613   1.07677   1.09044
  Beta virt. eigenvalues --    1.09868   1.11019   1.13291   1.14264   1.14886
  Beta virt. eigenvalues --    1.15099   1.16889   1.17212   1.17967   1.18862
  Beta virt. eigenvalues --    1.19443   1.20331   1.20789   1.21857   1.23146
  Beta virt. eigenvalues --    1.23663   1.25041   1.25065   1.27234   1.29087
  Beta virt. eigenvalues --    1.30188   1.31364   1.31888   1.32889   1.34320
  Beta virt. eigenvalues --    1.35348   1.36917   1.37549   1.38818   1.39894
  Beta virt. eigenvalues --    1.41614   1.43394   1.44614   1.45666   1.47373
  Beta virt. eigenvalues --    1.48710   1.50314   1.51481   1.52285   1.52867
  Beta virt. eigenvalues --    1.54572   1.54801   1.56141   1.56460   1.58156
  Beta virt. eigenvalues --    1.58693   1.60475   1.61570   1.63418   1.63678
  Beta virt. eigenvalues --    1.63882   1.66318   1.67467   1.67832   1.69427
  Beta virt. eigenvalues --    1.71059   1.71657   1.72359   1.72653   1.72827
  Beta virt. eigenvalues --    1.74188   1.76146   1.76373   1.77039   1.77275
  Beta virt. eigenvalues --    1.82120   1.82724   1.83758   1.84451   1.85497
  Beta virt. eigenvalues --    1.86609   1.87118   1.89075   1.90623   1.90889
  Beta virt. eigenvalues --    1.92760   1.93332   1.95012   1.95767   1.97622
  Beta virt. eigenvalues --    1.98697   2.01976   2.03264   2.04618   2.06735
  Beta virt. eigenvalues --    2.07196   2.08534   2.09985   2.11816   2.12343
  Beta virt. eigenvalues --    2.14186   2.15631   2.17088   2.17515   2.18068
  Beta virt. eigenvalues --    2.19532   2.20896   2.21077   2.22879   2.25623
  Beta virt. eigenvalues --    2.26056   2.28747   2.29889   2.31407   2.33009
  Beta virt. eigenvalues --    2.34761   2.35631   2.37167   2.39625   2.41810
  Beta virt. eigenvalues --    2.42357   2.43760   2.46918   2.47846   2.48799
  Beta virt. eigenvalues --    2.52239   2.56809   2.59862   2.61028   2.61556
  Beta virt. eigenvalues --    2.62341   2.64556   2.64769   2.65220   2.65902
  Beta virt. eigenvalues --    2.67690   2.68833   2.69190   2.69400   2.70778
  Beta virt. eigenvalues --    2.71370   2.71631   2.72441   2.73066   2.79105
  Beta virt. eigenvalues --    2.80357   2.80963   2.82983   2.83645   2.83989
  Beta virt. eigenvalues --    2.85377   2.87789   2.88367   2.88864   2.94401
  Beta virt. eigenvalues --    2.94883   2.96602   2.97571   2.99240   2.99780
  Beta virt. eigenvalues --    3.01506   3.03906   3.05200   3.06617   3.08236
  Beta virt. eigenvalues --    3.12664   3.13261   3.15283   3.15816   3.17662
  Beta virt. eigenvalues --    3.18542   3.20298   3.23918   3.25664   3.26085
  Beta virt. eigenvalues --    3.27111   3.29177   3.29975   3.33388   3.33517
  Beta virt. eigenvalues --    3.36908   3.38801   3.41530   3.43725   3.45322
  Beta virt. eigenvalues --    3.46586   3.48157   3.48204   3.48579   3.53102
  Beta virt. eigenvalues --    3.65353   3.66449   3.70727   3.70987   3.80825
  Beta virt. eigenvalues --    3.82682   3.89568   3.89810   3.94498   3.94671
  Beta virt. eigenvalues --    3.96317   3.96936   4.01920   4.02571   4.04865
  Beta virt. eigenvalues --    4.05284   4.06620   4.07914   4.08793   4.09755
  Beta virt. eigenvalues --    4.12082   4.14075   4.20038   4.20325   4.21649
  Beta virt. eigenvalues --    4.27124   4.28016   4.31311   4.34715   4.37599
  Beta virt. eigenvalues --    4.48348   4.50480   4.92671   4.93264   4.99556
  Beta virt. eigenvalues --    5.00598   5.15857   5.17543   5.21708   5.24607
  Beta virt. eigenvalues --    5.25388   5.27283   5.49022   5.50391   5.59632
  Beta virt. eigenvalues --    5.60057   5.66224   5.66594   5.83300   5.85021
  Beta virt. eigenvalues --    5.89459   5.90116   6.12883   6.16143   7.64269
  Beta virt. eigenvalues --    7.68775   7.71289   7.74987   7.90079  10.07144
  Beta virt. eigenvalues --   10.19614  10.24230  10.35938  24.21563  24.22030
  Beta virt. eigenvalues --   24.25459  24.28016  24.39754  24.40289  26.31136
  Beta virt. eigenvalues --   26.53065  26.78142  33.02411  36.10611  36.13002
  Beta virt. eigenvalues --   43.76947  43.80765  43.89284  50.47876  50.49323
  Beta virt. eigenvalues --   50.52395  50.53261  50.60292  50.62189 185.53756
  Beta virt. eigenvalues --  217.11850 982.32061
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.589167  -4.938377   0.332872  -0.001853   0.034549  -0.097614
     2  C   -4.938377  13.918608  -1.510554   0.032229  -0.045627  -0.040847
     3  C    0.332872  -1.510554   6.290585   0.314209   0.376316   0.482980
     4  H   -0.001853   0.032229   0.314209   0.568376  -0.042426  -0.046590
     5  H    0.034549  -0.045627   0.376316  -0.042426   0.514414  -0.016917
     6  H   -0.097614  -0.040847   0.482980  -0.046590  -0.016917   0.514273
     7  N    0.707181  -1.786474   0.404435  -0.014035   0.009794   0.027516
     8  H   -0.229513   0.772328  -0.130144   0.018808  -0.015766  -0.012935
     9  H    0.068728  -0.098080  -0.007154   0.006368   0.009037  -0.001479
    10  H   -0.062224   0.031235   0.047216  -0.012569  -0.018187   0.002298
    11  O    0.038293   0.330739  -0.053761  -0.009371  -0.001357   0.018178
    12  H    0.212524  -0.213430   0.013428   0.003355   0.001362   0.000242
    13  O    0.401997  -0.191327  -0.018400   0.020033  -0.002759  -0.001774
    14  H    0.004719  -0.008343  -0.000868  -0.001138   0.000244  -0.000124
    15  C    0.002691   0.007296  -0.000916  -0.000015   0.000278  -0.000051
    16  O    0.036427  -0.041400   0.002981   0.000927   0.000283  -0.000229
    17  H   -0.000369   0.004292  -0.003260   0.001135   0.000545  -0.000119
    18  H   -0.001377   0.000408   0.000290   0.000063  -0.000027   0.000010
    19  H    0.000853  -0.000347  -0.000021   0.000064   0.000003   0.000002
    20  C    0.128183  -0.030371  -0.004538  -0.001102   0.000680  -0.000663
    21  H    0.000993   0.000350   0.003122  -0.000180  -0.000297  -0.000072
    22  N    0.214770  -0.207594   0.008897  -0.007463   0.001635  -0.001411
    23  C   -0.085529  -0.050107   0.018483  -0.000636  -0.000865   0.001089
    24  H    0.001264  -0.001255   0.000093  -0.000023   0.000010  -0.000004
    25  O    0.002311  -0.002726   0.000043   0.000027   0.000007  -0.000006
    26  H   -0.004263   0.000392  -0.000203   0.000004  -0.000049   0.000036
    27  O    0.038538  -0.054461   0.016904  -0.000506   0.000846   0.000207
    28  H   -0.022712   0.034921  -0.005269   0.000642  -0.000911  -0.000012
    29  H    0.011090  -0.017074   0.001449  -0.000098  -0.000014  -0.000057
    30  O   -0.015247   0.018780  -0.000649  -0.000166  -0.000038   0.000039
    31  H    0.050999  -0.063758  -0.003663   0.001610  -0.000069  -0.001005
    32  H   -0.002135   0.000953   0.000965  -0.000028   0.000011   0.000059
    33  Cu  -0.756710   0.327229  -0.054077  -0.030921  -0.003204  -0.005605
    34  Cl  -0.183408   0.245676  -0.013373   0.018679  -0.005145   0.001367
               7          8          9         10         11         12
     1  C    0.707181  -0.229513   0.068728  -0.062224   0.038293   0.212524
     2  C   -1.786474   0.772328  -0.098080   0.031235   0.330739  -0.213430
     3  C    0.404435  -0.130144  -0.007154   0.047216  -0.053761   0.013428
     4  H   -0.014035   0.018808   0.006368  -0.012569  -0.009371   0.003355
     5  H    0.009794  -0.015766   0.009037  -0.018187  -0.001357   0.001362
     6  H    0.027516  -0.012935  -0.001479   0.002298   0.018178   0.000242
     7  N    7.872653  -0.149596   0.250038   0.206352  -0.017505   0.015490
     8  H   -0.149596   0.460202  -0.013606   0.009040   0.013657  -0.016752
     9  H    0.250038  -0.013606   0.407452  -0.058235  -0.004650   0.004963
    10  H    0.206352   0.009040  -0.058235   0.453420   0.002372  -0.002300
    11  O   -0.017505   0.013657  -0.004650   0.002372   7.740216   0.214183
    12  H    0.015490  -0.016752   0.004963  -0.002300   0.214183   0.428363
    13  O   -0.005112   0.007010   0.002896  -0.003782  -0.091396   0.010997
    14  H    0.001162  -0.000563   0.000349  -0.000013   0.000002   0.000013
    15  C    0.013228  -0.000626   0.006740  -0.004051   0.000076   0.000123
    16  O   -0.009826  -0.001334  -0.009762  -0.000196   0.000142   0.000492
    17  H   -0.001553  -0.000198   0.005362  -0.006060  -0.000360   0.000089
    18  H    0.000773   0.000042  -0.000458   0.000342   0.000022  -0.000004
    19  H    0.000195  -0.000029   0.000662  -0.000400  -0.000009   0.000005
    20  C    0.084072  -0.005220  -0.002536   0.002564   0.003574   0.002443
    21  H    0.014058   0.000216  -0.002992   0.002487   0.000749   0.000486
    22  N    0.007092  -0.009539   0.010183   0.007298  -0.001271   0.001578
    23  C   -0.124992   0.000920   0.011915   0.005696  -0.004396  -0.002161
    24  H    0.000225  -0.000082   0.000268   0.000050   0.000014   0.000016
    25  O   -0.000781  -0.000144   0.000787  -0.000192   0.000019   0.000012
    26  H   -0.003387   0.000221   0.000112   0.000089  -0.000200  -0.000111
    27  O    0.084955   0.002985  -0.034542  -0.007465  -0.001045   0.000370
    28  H   -0.005407   0.006037  -0.012968   0.006384   0.001494  -0.000502
    29  H    0.003855  -0.002834  -0.002050   0.000823  -0.000432   0.000199
    30  O   -0.000976   0.000303  -0.001460   0.000678  -0.000649   0.000061
    31  H   -0.007026  -0.000755   0.001785  -0.000596  -0.010439   0.003043
    32  H    0.000414  -0.000069   0.000076   0.000012   0.000866  -0.000258
    33  Cu  -0.491113   0.015649   0.028364   0.100632  -0.008631  -0.021919
    34  Cl  -0.181039   0.009177   0.005641   0.047032   0.000035  -0.000942
              13         14         15         16         17         18
     1  C    0.401997   0.004719   0.002691   0.036427  -0.000369  -0.001377
     2  C   -0.191327  -0.008343   0.007296  -0.041400   0.004292   0.000408
     3  C   -0.018400  -0.000868  -0.000916   0.002981  -0.003260   0.000290
     4  H    0.020033  -0.001138  -0.000015   0.000927   0.001135   0.000063
     5  H   -0.002759   0.000244   0.000278   0.000283   0.000545  -0.000027
     6  H   -0.001774  -0.000124  -0.000051  -0.000229  -0.000119   0.000010
     7  N   -0.005112   0.001162   0.013228  -0.009826  -0.001553   0.000773
     8  H    0.007010  -0.000563  -0.000626  -0.001334  -0.000198   0.000042
     9  H    0.002896   0.000349   0.006740  -0.009762   0.005362  -0.000458
    10  H   -0.003782  -0.000013  -0.004051  -0.000196  -0.006060   0.000342
    11  O   -0.091396   0.000002   0.000076   0.000142  -0.000360   0.000022
    12  H    0.010997   0.000013   0.000123   0.000492   0.000089  -0.000004
    13  O    7.932409   0.000162   0.001275  -0.017827  -0.007906   0.000682
    14  H    0.000162   0.579649   0.296508   0.006602  -0.008722  -0.045100
    15  C    0.001275   0.296508   6.084138  -0.038902   0.041246   0.373892
    16  O   -0.017827   0.006602  -0.038902   7.991918  -0.007831   0.000289
    17  H   -0.007906  -0.008722   0.041246  -0.007831   0.447456  -0.015301
    18  H    0.000682  -0.045100   0.373892   0.000289  -0.015301   0.526530
    19  H   -0.000172  -0.051069   0.493787  -0.004143   0.004908  -0.020114
    20  C    0.018452   0.018714   0.236902   0.452436  -0.088702   0.048114
    21  H    0.005909   0.005195   0.011724   0.002953  -0.054802   0.007233
    22  N   -0.039665   0.015430   0.242957   0.007326   0.198407   0.009128
    23  C   -0.032382   0.023795  -1.100591  -0.195031   0.110703  -0.064783
    24  H    0.000375   0.003820  -0.005317   0.014048  -0.001985   0.002066
    25  O   -0.000045  -0.008982  -0.061253  -0.099167   0.002005  -0.002614
    26  H   -0.001736   0.013506  -0.123342   0.003992   0.006865  -0.011934
    27  O    0.003207   0.000232  -0.002356   0.013393   0.000557  -0.000163
    28  H   -0.000781   0.000904  -0.001646   0.004997  -0.002316   0.000690
    29  H    0.000243   0.000086  -0.000082  -0.003096   0.000027  -0.000027
    30  O    0.022450  -0.000546   0.008951   0.007838  -0.020127   0.001860
    31  H    0.005458  -0.000161  -0.004373  -0.000194   0.005971  -0.000238
    32  H   -0.004930   0.000052   0.000022  -0.000341   0.000542  -0.000078
    33  Cu   0.234750  -0.041927   0.055169   0.192410   0.082890  -0.005691
    34  Cl   0.002139   0.042964  -0.028831  -0.031236   0.046549  -0.001399
              19         20         21         22         23         24
     1  C    0.000853   0.128183   0.000993   0.214770  -0.085529   0.001264
     2  C   -0.000347  -0.030371   0.000350  -0.207594  -0.050107  -0.001255
     3  C   -0.000021  -0.004538   0.003122   0.008897   0.018483   0.000093
     4  H    0.000064  -0.001102  -0.000180  -0.007463  -0.000636  -0.000023
     5  H    0.000003   0.000680  -0.000297   0.001635  -0.000865   0.000010
     6  H    0.000002  -0.000663  -0.000072  -0.001411   0.001089  -0.000004
     7  N    0.000195   0.084072   0.014058   0.007092  -0.124992   0.000225
     8  H   -0.000029  -0.005220   0.000216  -0.009539   0.000920  -0.000082
     9  H    0.000662  -0.002536  -0.002992   0.010183   0.011915   0.000268
    10  H   -0.000400   0.002564   0.002487   0.007298   0.005696   0.000050
    11  O   -0.000009   0.003574   0.000749  -0.001271  -0.004396   0.000014
    12  H    0.000005   0.002443   0.000486   0.001578  -0.002161   0.000016
    13  O   -0.000172   0.018452   0.005909  -0.039665  -0.032382   0.000375
    14  H   -0.051069   0.018714   0.005195   0.015430   0.023795   0.003820
    15  C    0.493787   0.236902   0.011724   0.242957  -1.100591  -0.005317
    16  O   -0.004143   0.452436   0.002953   0.007326  -0.195031   0.014048
    17  H    0.004908  -0.088702  -0.054802   0.198407   0.110703  -0.001985
    18  H   -0.020114   0.048114   0.007233   0.009128  -0.064783   0.002066
    19  H    0.522919  -0.083057  -0.001647   0.025911  -0.066777  -0.001033
    20  C   -0.083057   8.296824   0.126984   0.549051  -3.657154   0.184096
    21  H   -0.001647   0.126984   0.389857   0.282147  -0.236855   0.004535
    22  N    0.025911   0.549051   0.282147   7.897986  -1.449674   0.009096
    23  C   -0.066777  -3.657154  -0.236855  -1.449674  12.195232  -0.168673
    24  H   -0.001033   0.184096   0.004535   0.009096  -0.168673   0.432607
    25  O    0.020988   0.080620  -0.004679  -0.016741   0.284033   0.210302
    26  H   -0.017177  -0.218596  -0.004278  -0.158842   0.770945  -0.011912
    27  O    0.000290  -0.020998  -0.001209  -0.001824   0.032595  -0.000194
    28  H   -0.001851   0.046516   0.004182  -0.009221  -0.083321   0.003607
    29  H    0.000062  -0.003369  -0.000094   0.000715   0.004799  -0.000213
    30  O   -0.000343   0.062620   0.035281   0.016111  -0.102909   0.000325
    31  H    0.000380  -0.025519  -0.013268  -0.005898   0.046361  -0.000154
    32  H   -0.000050  -0.009591  -0.008563   0.000248   0.015162  -0.000001
    33  Cu   0.008102  -0.575451   0.049974  -0.621718   0.253853  -0.014593
    34  Cl  -0.003477  -0.058075  -0.006868  -0.156014   0.146151   0.000702
              25         26         27         28         29         30
     1  C    0.002311  -0.004263   0.038538  -0.022712   0.011090  -0.015247
     2  C   -0.002726   0.000392  -0.054461   0.034921  -0.017074   0.018780
     3  C    0.000043  -0.000203   0.016904  -0.005269   0.001449  -0.000649
     4  H    0.000027   0.000004  -0.000506   0.000642  -0.000098  -0.000166
     5  H    0.000007  -0.000049   0.000846  -0.000911  -0.000014  -0.000038
     6  H   -0.000006   0.000036   0.000207  -0.000012  -0.000057   0.000039
     7  N   -0.000781  -0.003387   0.084955  -0.005407   0.003855  -0.000976
     8  H   -0.000144   0.000221   0.002985   0.006037  -0.002834   0.000303
     9  H    0.000787   0.000112  -0.034542  -0.012968  -0.002050  -0.001460
    10  H   -0.000192   0.000089  -0.007465   0.006384   0.000823   0.000678
    11  O    0.000019  -0.000200  -0.001045   0.001494  -0.000432  -0.000649
    12  H    0.000012  -0.000111   0.000370  -0.000502   0.000199   0.000061
    13  O   -0.000045  -0.001736   0.003207  -0.000781   0.000243   0.022450
    14  H   -0.008982   0.013506   0.000232   0.000904   0.000086  -0.000546
    15  C   -0.061253  -0.123342  -0.002356  -0.001646  -0.000082   0.008951
    16  O   -0.099167   0.003992   0.013393   0.004997  -0.003096   0.007838
    17  H    0.002005   0.006865   0.000557  -0.002316   0.000027  -0.020127
    18  H   -0.002614  -0.011934  -0.000163   0.000690  -0.000027   0.001860
    19  H    0.020988  -0.017177   0.000290  -0.001851   0.000062  -0.000343
    20  C    0.080620  -0.218596  -0.020998   0.046516  -0.003369   0.062620
    21  H   -0.004679  -0.004278  -0.001209   0.004182  -0.000094   0.035281
    22  N   -0.016741  -0.158842  -0.001824  -0.009221   0.000715   0.016111
    23  C    0.284033   0.770945   0.032595  -0.083321   0.004799  -0.102909
    24  H    0.210302  -0.011912  -0.000194   0.003607  -0.000213   0.000325
    25  O    7.760035   0.013417  -0.000263  -0.010792   0.000766  -0.000328
    26  H    0.013417   0.446307   0.001288  -0.002197   0.000099  -0.008893
    27  O   -0.000263   0.001288   8.007907   0.280887   0.307851  -0.000184
    28  H   -0.010792  -0.002197   0.280887   0.422544  -0.007542   0.000425
    29  H    0.000766   0.000099   0.307851  -0.007542   0.400239   0.000000
    30  O   -0.000328  -0.008893  -0.000184   0.000425   0.000000   8.115102
    31  H    0.000262   0.003130   0.000457  -0.000592   0.000136   0.269497
    32  H    0.000071   0.001622  -0.000004  -0.000013  -0.000011   0.271361
    33  Cu  -0.001120   0.019721  -0.068698   0.020986   0.003960  -0.031603
    34  Cl  -0.000786   0.005973  -0.000185   0.002356  -0.000768   0.000848
              31         32         33         34
     1  C    0.050999  -0.002135  -0.756710  -0.183408
     2  C   -0.063758   0.000953   0.327229   0.245676
     3  C   -0.003663   0.000965  -0.054077  -0.013373
     4  H    0.001610  -0.000028  -0.030921   0.018679
     5  H   -0.000069   0.000011  -0.003204  -0.005145
     6  H   -0.001005   0.000059  -0.005605   0.001367
     7  N   -0.007026   0.000414  -0.491113  -0.181039
     8  H   -0.000755  -0.000069   0.015649   0.009177
     9  H    0.001785   0.000076   0.028364   0.005641
    10  H   -0.000596   0.000012   0.100632   0.047032
    11  O   -0.010439   0.000866  -0.008631   0.000035
    12  H    0.003043  -0.000258  -0.021919  -0.000942
    13  O    0.005458  -0.004930   0.234750   0.002139
    14  H   -0.000161   0.000052  -0.041927   0.042964
    15  C   -0.004373   0.000022   0.055169  -0.028831
    16  O   -0.000194  -0.000341   0.192410  -0.031236
    17  H    0.005971   0.000542   0.082890   0.046549
    18  H   -0.000238  -0.000078  -0.005691  -0.001399
    19  H    0.000380  -0.000050   0.008102  -0.003477
    20  C   -0.025519  -0.009591  -0.575451  -0.058075
    21  H   -0.013268  -0.008563   0.049974  -0.006868
    22  N   -0.005898   0.000248  -0.621718  -0.156014
    23  C    0.046361   0.015162   0.253853   0.146151
    24  H   -0.000154  -0.000001  -0.014593   0.000702
    25  O    0.000262   0.000071  -0.001120  -0.000786
    26  H    0.003130   0.001622   0.019721   0.005973
    27  O    0.000457  -0.000004  -0.068698  -0.000185
    28  H   -0.000592  -0.000013   0.020986   0.002356
    29  H    0.000136  -0.000011   0.003960  -0.000768
    30  O    0.269497   0.271361  -0.031603   0.000848
    31  H    0.402666  -0.005472   0.001336   0.000127
    32  H   -0.005472   0.401171   0.004740   0.000001
    33  Cu   0.001336   0.004740  30.688596   0.159299
    34  Cl   0.000127   0.000001   0.159299  17.595285
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.018424   0.029981  -0.004868   0.000117  -0.000840   0.000573
     2  C    0.029981  -0.056224   0.014731  -0.000715   0.001681  -0.001763
     3  C   -0.004868   0.014731  -0.010532   0.000617  -0.000510   0.000627
     4  H    0.000117  -0.000715   0.000617  -0.000259   0.000105  -0.000054
     5  H   -0.000840   0.001681  -0.000510   0.000105  -0.000265   0.000180
     6  H    0.000573  -0.001763   0.000627  -0.000054   0.000180   0.000061
     7  N    0.008249  -0.016972  -0.003310   0.000225   0.000238  -0.000279
     8  H    0.001126  -0.000967   0.000676  -0.000122   0.000189  -0.000149
     9  H   -0.001994   0.003006   0.000104  -0.000029   0.000053   0.000079
    10  H    0.000313  -0.000765   0.000902  -0.000129  -0.000107  -0.000044
    11  O   -0.000761  -0.001423   0.000398   0.000110   0.000042   0.000195
    12  H   -0.000953   0.002829  -0.001001   0.000020  -0.000077  -0.000121
    13  O   -0.002529   0.000778  -0.000236   0.000197   0.000142   0.000198
    14  H    0.000275  -0.000266  -0.000022  -0.000019  -0.000006  -0.000005
    15  C   -0.000183   0.000544  -0.000100   0.000060  -0.000009   0.000003
    16  O   -0.001824   0.002286  -0.000013   0.000081   0.000010   0.000023
    17  H   -0.000115   0.000081   0.000172  -0.000061  -0.000003   0.000005
    18  H   -0.000001  -0.000021  -0.000004   0.000007   0.000002   0.000000
    19  H   -0.000038   0.000039   0.000002   0.000001   0.000000   0.000000
    20  C    0.000330  -0.001481   0.000341  -0.000034   0.000020  -0.000005
    21  H    0.000026  -0.000127  -0.000369   0.000074   0.000005  -0.000013
    22  N   -0.002103   0.003829   0.000661  -0.000194  -0.000081   0.000034
    23  C   -0.001097   0.000909   0.000380  -0.000172   0.000004   0.000014
    24  H    0.000014  -0.000027   0.000001   0.000000   0.000000   0.000000
    25  O    0.000016  -0.000003  -0.000003   0.000002   0.000000   0.000000
    26  H   -0.000014  -0.000087   0.000049  -0.000011   0.000002   0.000002
    27  O   -0.000539   0.000918  -0.000210   0.000020  -0.000016   0.000002
    28  H    0.000596  -0.001039   0.000074  -0.000002   0.000019  -0.000002
    29  H   -0.000094   0.000157  -0.000005   0.000001  -0.000008   0.000000
    30  O    0.000120   0.000114  -0.000028   0.000006  -0.000003   0.000000
    31  H   -0.000876   0.000200   0.000141   0.000004   0.000008   0.000025
    32  H    0.000071  -0.000050  -0.000007  -0.000001   0.000000  -0.000002
    33  Cu   0.000946   0.014835   0.001358  -0.000426  -0.001120   0.000215
    34  Cl  -0.001932   0.000016   0.000667   0.000356   0.000334   0.000099
               7          8          9         10         11         12
     1  C    0.008249   0.001126  -0.001994   0.000313  -0.000761  -0.000953
     2  C   -0.016972  -0.000967   0.003006  -0.000765  -0.001423   0.002829
     3  C   -0.003310   0.000676   0.000104   0.000902   0.000398  -0.001001
     4  H    0.000225  -0.000122  -0.000029  -0.000129   0.000110   0.000020
     5  H    0.000238   0.000189   0.000053  -0.000107   0.000042  -0.000077
     6  H   -0.000279  -0.000149   0.000079  -0.000044   0.000195  -0.000121
     7  N    0.114090  -0.002367   0.000976   0.001014  -0.000365   0.000123
     8  H   -0.002367   0.001394   0.000155  -0.000082  -0.000098   0.000413
     9  H    0.000976   0.000155  -0.003347  -0.000295   0.000209  -0.000140
    10  H    0.001014  -0.000082  -0.000295  -0.002993  -0.000085   0.000044
    11  O   -0.000365  -0.000098   0.000209  -0.000085   0.001584  -0.000873
    12  H    0.000123   0.000413  -0.000140   0.000044  -0.000873   0.000671
    13  O   -0.015601   0.000154   0.001206  -0.000657   0.001051  -0.000388
    14  H    0.000230  -0.000020  -0.000212   0.000128  -0.000006   0.000002
    15  C    0.000746   0.000045   0.000133   0.000005  -0.000011  -0.000004
    16  O   -0.001902   0.000236   0.000591  -0.000350   0.000034  -0.000031
    17  H    0.000150  -0.000007  -0.000085   0.000002   0.000009   0.000001
    18  H   -0.000114   0.000001   0.000040  -0.000021   0.000001   0.000000
    19  H    0.000023   0.000003  -0.000004   0.000003   0.000000   0.000000
    20  C   -0.000547  -0.000111  -0.000034  -0.000069   0.000019  -0.000002
    21  H   -0.000927   0.000025   0.000096  -0.000019  -0.000010  -0.000017
    22  N    0.010523   0.000029  -0.001143   0.000241  -0.000054  -0.000015
    23  C    0.000169   0.000043  -0.000813  -0.000080   0.000061  -0.000006
    24  H   -0.000008  -0.000002  -0.000019   0.000002   0.000000   0.000000
    25  O   -0.000005   0.000005   0.000064  -0.000009   0.000000   0.000000
    26  H   -0.000127  -0.000008  -0.000016  -0.000008   0.000018   0.000001
    27  O    0.000528   0.000216   0.000118  -0.000032   0.000004  -0.000020
    28  H   -0.001367  -0.000171   0.000503   0.000029   0.000025   0.000014
    29  H    0.000117   0.000019  -0.000043   0.000012  -0.000011  -0.000002
    30  O    0.000173   0.000010  -0.000017   0.000012  -0.000056  -0.000004
    31  H   -0.000302   0.000018   0.000071  -0.000044   0.000258  -0.000034
    32  H    0.000011  -0.000003  -0.000005   0.000003  -0.000010   0.000004
    33  Cu   0.007615   0.000964  -0.006271   0.000770  -0.001185   0.000409
    34  Cl  -0.021231   0.000085   0.003035  -0.001545   0.000091   0.000004
              13         14         15         16         17         18
     1  C   -0.002529   0.000275  -0.000183  -0.001824  -0.000115  -0.000001
     2  C    0.000778  -0.000266   0.000544   0.002286   0.000081  -0.000021
     3  C   -0.000236  -0.000022  -0.000100  -0.000013   0.000172  -0.000004
     4  H    0.000197  -0.000019   0.000060   0.000081  -0.000061   0.000007
     5  H    0.000142  -0.000006  -0.000009   0.000010  -0.000003   0.000002
     6  H    0.000198  -0.000005   0.000003   0.000023   0.000005   0.000000
     7  N   -0.015601   0.000230   0.000746  -0.001902   0.000150  -0.000114
     8  H    0.000154  -0.000020   0.000045   0.000236  -0.000007   0.000001
     9  H    0.001206  -0.000212   0.000133   0.000591  -0.000085   0.000040
    10  H   -0.000657   0.000128   0.000005  -0.000350   0.000002  -0.000021
    11  O    0.001051  -0.000006  -0.000011   0.000034   0.000009   0.000001
    12  H   -0.000388   0.000002  -0.000004  -0.000031   0.000001   0.000000
    13  O    0.059635  -0.000344  -0.000042   0.003067   0.000077   0.000072
    14  H   -0.000344   0.001000   0.001147  -0.000010  -0.000108  -0.000451
    15  C   -0.000042   0.001147  -0.004292  -0.002625   0.001169  -0.000487
    16  O    0.003067  -0.000010  -0.002625   0.008967   0.000307  -0.000043
    17  H    0.000077  -0.000108   0.001169   0.000307  -0.003721   0.000152
    18  H    0.000072  -0.000451  -0.000487  -0.000043   0.000152   0.000047
    19  H    0.000019  -0.000092   0.000576   0.000030  -0.000066   0.000149
    20  C    0.001017   0.000409   0.003188   0.003367  -0.000300  -0.000029
    21  H   -0.000493  -0.000193  -0.000563  -0.000152   0.000928  -0.000095
    22  N   -0.006478   0.003102   0.000434  -0.006861  -0.002547   0.000381
    23  C    0.000385  -0.003204   0.002198   0.006373  -0.002149   0.000953
    24  H   -0.000005   0.000094   0.000039   0.000086   0.000009  -0.000049
    25  O    0.000063  -0.000228   0.000179  -0.000163   0.000001   0.000084
    26  H    0.000208  -0.000108  -0.000503   0.000524  -0.000184  -0.000016
    27  O    0.000026  -0.000032  -0.000009   0.000098   0.000005   0.000004
    28  H    0.000154  -0.000002  -0.000010   0.000013   0.000020  -0.000006
    29  H   -0.000050   0.000011  -0.000011  -0.000069  -0.000001  -0.000001
    30  O   -0.000244   0.000047  -0.000060  -0.000137   0.000075  -0.000031
    31  H    0.000848  -0.000059  -0.000060   0.000168  -0.000092   0.000039
    32  H   -0.000050   0.000000   0.000008   0.000001   0.000007  -0.000004
    33  Cu  -0.031022   0.001566   0.001059  -0.011091   0.001891  -0.001164
    34  Cl   0.005586  -0.002057  -0.002249   0.003085   0.000182   0.000531
              19         20         21         22         23         24
     1  C   -0.000038   0.000330   0.000026  -0.002103  -0.001097   0.000014
     2  C    0.000039  -0.001481  -0.000127   0.003829   0.000909  -0.000027
     3  C    0.000002   0.000341  -0.000369   0.000661   0.000380   0.000001
     4  H    0.000001  -0.000034   0.000074  -0.000194  -0.000172   0.000000
     5  H    0.000000   0.000020   0.000005  -0.000081   0.000004   0.000000
     6  H    0.000000  -0.000005  -0.000013   0.000034   0.000014   0.000000
     7  N    0.000023  -0.000547  -0.000927   0.010523   0.000169  -0.000008
     8  H    0.000003  -0.000111   0.000025   0.000029   0.000043  -0.000002
     9  H   -0.000004  -0.000034   0.000096  -0.001143  -0.000813  -0.000019
    10  H    0.000003  -0.000069  -0.000019   0.000241  -0.000080   0.000002
    11  O    0.000000   0.000019  -0.000010  -0.000054   0.000061   0.000000
    12  H    0.000000  -0.000002  -0.000017  -0.000015  -0.000006   0.000000
    13  O    0.000019   0.001017  -0.000493  -0.006478   0.000385  -0.000005
    14  H   -0.000092   0.000409  -0.000193   0.003102  -0.003204   0.000094
    15  C    0.000576   0.003188  -0.000563   0.000434   0.002198   0.000039
    16  O    0.000030   0.003367  -0.000152  -0.006861   0.006373   0.000086
    17  H   -0.000066  -0.000300   0.000928  -0.002547  -0.002149   0.000009
    18  H    0.000149  -0.000029  -0.000095   0.000381   0.000953  -0.000049
    19  H   -0.000169   0.000295   0.000073  -0.000195  -0.001027  -0.000044
    20  C    0.000295  -0.005232   0.000823  -0.004208  -0.000825   0.000151
    21  H    0.000073   0.000823  -0.004301   0.005933   0.001890  -0.000040
    22  N   -0.000195  -0.004208   0.005933   0.102669  -0.014720   0.000096
    23  C   -0.001027  -0.000825   0.001890  -0.014720  -0.009702  -0.000140
    24  H   -0.000044   0.000151  -0.000040   0.000096  -0.000140   0.000478
    25  O    0.000044   0.000848   0.000023   0.000392  -0.000500  -0.000539
    26  H   -0.000071  -0.000927   0.000008  -0.002060   0.002806   0.000095
    27  O    0.000000   0.000062  -0.000015  -0.000011  -0.000077  -0.000006
    28  H    0.000015  -0.000052  -0.000044   0.000106   0.000759   0.000000
    29  H   -0.000002   0.000002   0.000002  -0.000009  -0.000010   0.000002
    30  O   -0.000003   0.000173   0.000062   0.000013   0.000177   0.000005
    31  H    0.000001  -0.000007   0.000428  -0.001117  -0.000094  -0.000008
    32  H    0.000001   0.000041  -0.000118   0.000337  -0.000082   0.000000
    33  Cu   0.000308   0.006809  -0.006610   0.015785  -0.001207   0.000204
    34  Cl  -0.000011  -0.001805   0.000602  -0.020843   0.010444  -0.000011
              25         26         27         28         29         30
     1  C    0.000016  -0.000014  -0.000539   0.000596  -0.000094   0.000120
     2  C   -0.000003  -0.000087   0.000918  -0.001039   0.000157   0.000114
     3  C   -0.000003   0.000049  -0.000210   0.000074  -0.000005  -0.000028
     4  H    0.000002  -0.000011   0.000020  -0.000002   0.000001   0.000006
     5  H    0.000000   0.000002  -0.000016   0.000019  -0.000008  -0.000003
     6  H    0.000000   0.000002   0.000002  -0.000002   0.000000   0.000000
     7  N   -0.000005  -0.000127   0.000528  -0.001367   0.000117   0.000173
     8  H    0.000005  -0.000008   0.000216  -0.000171   0.000019   0.000010
     9  H    0.000064  -0.000016   0.000118   0.000503  -0.000043  -0.000017
    10  H   -0.000009  -0.000008  -0.000032   0.000029   0.000012   0.000012
    11  O    0.000000   0.000018   0.000004   0.000025  -0.000011  -0.000056
    12  H    0.000000   0.000001  -0.000020   0.000014  -0.000002  -0.000004
    13  O    0.000063   0.000208   0.000026   0.000154  -0.000050  -0.000244
    14  H   -0.000228  -0.000108  -0.000032  -0.000002   0.000011   0.000047
    15  C    0.000179  -0.000503  -0.000009  -0.000010  -0.000011  -0.000060
    16  O   -0.000163   0.000524   0.000098   0.000013  -0.000069  -0.000137
    17  H    0.000001  -0.000184   0.000005   0.000020  -0.000001   0.000075
    18  H    0.000084  -0.000016   0.000004  -0.000006  -0.000001  -0.000031
    19  H    0.000044  -0.000071   0.000000   0.000015  -0.000002  -0.000003
    20  C    0.000848  -0.000927   0.000062  -0.000052   0.000002   0.000173
    21  H    0.000023   0.000008  -0.000015  -0.000044   0.000002   0.000062
    22  N    0.000392  -0.002060  -0.000011   0.000106  -0.000009   0.000013
    23  C   -0.000500   0.002806  -0.000077   0.000759  -0.000010   0.000177
    24  H   -0.000539   0.000095  -0.000006   0.000000   0.000002   0.000005
    25  O    0.000548  -0.000220   0.000018  -0.000020  -0.000006   0.000001
    26  H   -0.000220   0.002327   0.000009   0.000023   0.000000   0.000034
    27  O    0.000018   0.000009  -0.000601   0.000169   0.000009  -0.000002
    28  H   -0.000020   0.000023   0.000169  -0.000343   0.000001   0.000000
    29  H   -0.000006   0.000000   0.000009   0.000001  -0.000018   0.000000
    30  O    0.000001   0.000034  -0.000002   0.000000   0.000000  -0.000035
    31  H    0.000037  -0.000002   0.000012   0.000022  -0.000007  -0.000399
    32  H   -0.000006   0.000003  -0.000001  -0.000001   0.000001   0.000025
    33  Cu  -0.001142  -0.000473  -0.000943   0.000773   0.000041   0.000078
    34  Cl   0.000051   0.000518   0.000213  -0.000069  -0.000035  -0.000111
              31         32         33         34
     1  C   -0.000876   0.000071   0.000946  -0.001932
     2  C    0.000200  -0.000050   0.014835   0.000016
     3  C    0.000141  -0.000007   0.001358   0.000667
     4  H    0.000004  -0.000001  -0.000426   0.000356
     5  H    0.000008   0.000000  -0.001120   0.000334
     6  H    0.000025  -0.000002   0.000215   0.000099
     7  N   -0.000302   0.000011   0.007615  -0.021231
     8  H    0.000018  -0.000003   0.000964   0.000085
     9  H    0.000071  -0.000005  -0.006271   0.003035
    10  H   -0.000044   0.000003   0.000770  -0.001545
    11  O    0.000258  -0.000010  -0.001185   0.000091
    12  H   -0.000034   0.000004   0.000409   0.000004
    13  O    0.000848  -0.000050  -0.031022   0.005586
    14  H   -0.000059   0.000000   0.001566  -0.002057
    15  C   -0.000060   0.000008   0.001059  -0.002249
    16  O    0.000168   0.000001  -0.011091   0.003085
    17  H   -0.000092   0.000007   0.001891   0.000182
    18  H    0.000039  -0.000004  -0.001164   0.000531
    19  H    0.000001   0.000001   0.000308  -0.000011
    20  C   -0.000007   0.000041   0.006809  -0.001805
    21  H    0.000428  -0.000118  -0.006610   0.000602
    22  N   -0.001117   0.000337   0.015785  -0.020843
    23  C   -0.000094  -0.000082  -0.001207   0.010444
    24  H   -0.000008   0.000000   0.000204  -0.000011
    25  O    0.000037  -0.000006  -0.001142   0.000051
    26  H   -0.000002   0.000003  -0.000473   0.000518
    27  O    0.000012  -0.000001  -0.000943   0.000213
    28  H    0.000022  -0.000001   0.000773  -0.000069
    29  H   -0.000007   0.000001   0.000041  -0.000035
    30  O   -0.000399   0.000025   0.000078  -0.000111
    31  H    0.000480   0.000079  -0.000458   0.000390
    32  H    0.000079  -0.000081  -0.000150  -0.000026
    33  Cu  -0.000458  -0.000150   0.796310  -0.024962
    34  Cl   0.000390  -0.000026  -0.024962   0.122924
 Mulliken charges and spin densities:
               1          2
     1  C    0.523184   0.003570
     2  C   -0.423283  -0.004996
     3  C   -0.508416   0.000683
     4  H    0.182591  -0.000225
     5  H    0.203644  -0.000011
     6  H    0.179218  -0.000101
     7  N    0.095333   0.079777
     8  H    0.273112   0.001698
     9  H    0.428247  -0.004030
    10  H    0.250252  -0.003854
    11  O   -0.159155  -0.000839
    12  H    0.344542   0.000845
    13  O   -0.250451   0.016744
    14  H    0.153447   0.000566
    15  C   -0.504654   0.000314
    16  O   -0.278942   0.004075
    17  H    0.260063  -0.004197
    18  H    0.196876  -0.000074
    19  H    0.172587  -0.000140
    20  C    0.442099   0.002225
    21  H    0.387372  -0.003106
    22  N    0.180908   0.081923
    23  C   -0.494895  -0.008342
    24  H    0.337921   0.000376
    25  O   -0.165085  -0.000467
    26  H    0.279403   0.001791
    27  O   -0.599372  -0.000083
    28  H    0.330480   0.000188
    29  H    0.301362  -0.000009
    30  O   -0.648412  -0.000007
    31  H    0.349964  -0.000329
    32  H    0.333195  -0.000005
    33  Cu  -0.514679   0.763710
    34  Cl  -0.658458   0.072329
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.523184   0.003570
     2  C   -0.150171  -0.003298
     3  C    0.057037   0.000347
     7  N    0.773832   0.071892
    11  O    0.185387   0.000006
    13  O   -0.250451   0.016744
    15  C    0.018256   0.000666
    16  O   -0.278942   0.004075
    20  C    0.442099   0.002225
    22  N    0.828342   0.074621
    23  C   -0.215492  -0.006552
    25  O    0.172836  -0.000091
    27  O    0.032470   0.000096
    30  O    0.034747  -0.000341
    33  Cu  -0.514679   0.763710
    34  Cl  -0.658458   0.072329
 APT charges:
               1
     1  C    1.630653
     2  C    0.259590
     3  C    0.038240
     4  H    0.016005
     5  H    0.016893
     6  H    0.020307
     7  N   -0.761701
     8  H   -0.008084
     9  H    0.399872
    10  H    0.255634
    11  O   -0.976028
    12  H    0.444667
    13  O   -1.252555
    14  H    0.038437
    15  C    0.024778
    16  O   -1.252323
    17  H    0.250969
    18  H    0.011260
    19  H    0.015382
    20  C    1.611593
    21  H    0.389798
    22  N   -0.758266
    23  C    0.268729
    24  H    0.437127
    25  O   -0.971675
    26  H   -0.007552
    27  O   -0.838666
    28  H    0.478906
    29  H    0.349067
    30  O   -0.819279
    31  H    0.439918
    32  H    0.353532
    33  Cu   1.823841
    34  Cl  -0.929070
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.630653
     2  C    0.251506
     3  C    0.091445
     7  N   -0.106195
    11  O   -0.531361
    13  O   -1.252555
    15  C    0.089857
    16  O   -1.252323
    20  C    1.611593
    22  N   -0.117500
    23  C    0.261177
    25  O   -0.534547
    27  O   -0.010693
    30  O   -0.025828
    33  Cu   1.823841
    34  Cl  -0.929070
 Electronic spatial extent (au):  <R**2>=           4870.5618
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.3037    Y=              9.5043    Z=              0.0973  Tot=             10.0626
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -30.7933   YY=           -115.6608   ZZ=            -98.0031
   XY=             -5.9091   XZ=             10.0639   YZ=             -5.9676
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             50.6924   YY=            -34.1751   ZZ=            -16.5173
   XY=             -5.9091   XZ=             10.0639   YZ=             -5.9676
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             27.0534  YYY=            103.2524  ZZZ=             -7.0078  XYY=             18.7417
  XXY=             51.3899  XXZ=             20.4988  XZZ=              8.6947  YZZ=             56.5533
  YYZ=             -2.2723  XYZ=              8.8248
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2008.0283 YYYY=          -1582.4524 ZZZZ=          -1005.2983 XXXY=            -11.4776
 XXXZ=             -3.1061 YYYX=            -57.0468 YYYZ=           -200.4552 ZZZX=            100.1467
 ZZZY=             10.4832 XXYY=           -686.9355 XXZZ=           -680.4741 YYZZ=           -370.5283
 XXYZ=             41.8952 YYXZ=             19.8926 ZZXY=              8.8505
 N-N= 1.956171069171D+03 E-N=-1.078652586665D+04  KE= 2.896582559309D+03
  Exact polarizability: 197.995  -0.704 174.292   7.138   4.854 157.793
 Approx polarizability: 167.311  -1.138 152.220   7.147   2.441 142.725
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00173      -1.94894      -0.69543      -0.65010
     2  C(13)             -0.00242      -2.71786      -0.96980      -0.90658
     3  C(13)             -0.00011      -0.11814      -0.04215      -0.03941
     4  H(1)              -0.00003      -0.11221      -0.04004      -0.03743
     5  H(1)               0.00002       0.08937       0.03189       0.02981
     6  H(1)               0.00004       0.16521       0.05895       0.05511
     7  N(14)              0.06796      21.95861       7.83538       7.32460
     8  H(1)               0.00089       3.97090       1.41691       1.32455
     9  H(1)              -0.00119      -5.30144      -1.89169      -1.76837
    10  H(1)              -0.00157      -7.01036      -2.50147      -2.33840
    11  O(17)              0.00349      -2.11266      -0.75385      -0.70471
    12  H(1)               0.00032       1.44938       0.51717       0.48346
    13  O(17)              0.04400     -26.67409      -9.51798      -8.89752
    14  H(1)              -0.00002      -0.08520      -0.03040      -0.02842
    15  C(13)             -0.00007      -0.07931      -0.02830      -0.02646
    16  O(17)              0.00949      -5.75447      -2.05334      -1.91948
    17  H(1)              -0.00153      -6.83608      -2.43928      -2.28027
    18  H(1)              -0.00001      -0.05983      -0.02135      -0.01996
    19  H(1)               0.00001       0.02590       0.00924       0.00864
    20  C(13)             -0.00010      -0.11303      -0.04033      -0.03770
    21  H(1)              -0.00095      -4.24395      -1.51435      -1.41563
    22  N(14)              0.06683      21.59229       7.70467       7.20241
    23  C(13)             -0.00235      -2.63773      -0.94121      -0.87985
    24  H(1)               0.00010       0.44263       0.15794       0.14765
    25  O(17)              0.00057      -0.34689      -0.12378      -0.11571
    26  H(1)               0.00100       4.47635       1.59727       1.49315
    27  O(17)             -0.00043       0.25814       0.09211       0.08611
    28  H(1)               0.00001       0.02601       0.00928       0.00868
    29  H(1)              -0.00001      -0.02620      -0.00935      -0.00874
    30  O(17)             -0.00049       0.30002       0.10705       0.10007
    31  H(1)               0.00000      -0.00020      -0.00007      -0.00007
    32  H(1)              -0.00001      -0.05490      -0.01959      -0.01831
    33  Cu(63)            -0.22176    -263.02998     -93.85563     -87.73736
    34  Cl(35)             0.05235      22.95418       8.19062       7.65669
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006937      0.001122     -0.008059
     2   Atom        0.009083     -0.002531     -0.006552
     3   Atom        0.004997     -0.002598     -0.002399
     4   Atom        0.004749     -0.002833     -0.001915
     5   Atom        0.003184     -0.001348     -0.001835
     6   Atom        0.002848     -0.001494     -0.001354
     7   Atom        0.059820     -0.074283      0.014464
     8   Atom        0.003619     -0.002347     -0.001271
     9   Atom       -0.002985     -0.012781      0.015766
    10   Atom        0.000938      0.007395     -0.008332
    11   Atom        0.003921      0.000508     -0.004429
    12   Atom        0.001502     -0.000098     -0.001404
    13   Atom        0.003749      0.046824     -0.050573
    14   Atom        0.005621     -0.002015     -0.003606
    15   Atom        0.005318     -0.002593     -0.002726
    16   Atom        0.004583     -0.016572      0.011989
    17   Atom        0.000280     -0.007812      0.007532
    18   Atom        0.003336     -0.001681     -0.001655
    19   Atom        0.002865     -0.001415     -0.001450
    20   Atom        0.004117     -0.005684      0.001568
    21   Atom       -0.002897      0.007364     -0.004466
    22   Atom        0.049078     -0.030878     -0.018200
    23   Atom        0.009137     -0.004396     -0.004740
    24   Atom        0.001314     -0.000740     -0.000575
    25   Atom        0.001967     -0.001886     -0.000081
    26   Atom        0.003363     -0.000941     -0.002422
    27   Atom       -0.002168     -0.002120      0.004288
    28   Atom       -0.003107     -0.002747      0.005854
    29   Atom       -0.001308     -0.001210      0.002518
    30   Atom       -0.001730      0.003223     -0.001492
    31   Atom       -0.002800      0.004980     -0.002179
    32   Atom       -0.001218      0.001825     -0.000607
    33   Atom        1.082173      0.414900     -1.497074
    34   Atom       -0.221128      0.406805     -0.185678
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005707      0.004838     -0.005593
     2   Atom        0.004923      0.002608     -0.000780
     3   Atom       -0.000818     -0.001030     -0.000140
     4   Atom       -0.001877     -0.003143      0.000759
     5   Atom       -0.001672      0.000059      0.000036
     6   Atom        0.000177     -0.000652     -0.000020
     7   Atom       -0.036773      0.120255     -0.029456
     8   Atom        0.001870      0.003049      0.000390
     9   Atom       -0.003048      0.008512     -0.000143
    10   Atom       -0.012559      0.009125     -0.005248
    11   Atom        0.004952      0.001484     -0.001386
    12   Atom        0.001897      0.000219      0.000014
    13   Atom        0.090601     -0.030816     -0.031069
    14   Atom        0.003181     -0.000554     -0.000256
    15   Atom        0.000882      0.000006     -0.000051
    16   Atom       -0.011674     -0.032146      0.013692
    17   Atom       -0.000989      0.015760      0.003885
    18   Atom        0.000687      0.001489      0.000136
    19   Atom        0.000174     -0.000551     -0.000062
    20   Atom       -0.005363     -0.003712      0.003244
    21   Atom       -0.004561      0.006869     -0.013052
    22   Atom       -0.082889      0.093899     -0.057870
    23   Atom       -0.005443     -0.001722      0.000987
    24   Atom       -0.001252     -0.001303      0.000596
    25   Atom       -0.001929     -0.002184      0.001107
    26   Atom       -0.003500      0.000189     -0.000368
    27   Atom       -0.000003      0.001283      0.000907
    28   Atom       -0.000253     -0.000603      0.002343
    29   Atom        0.000165      0.000783      0.001109
    30   Atom       -0.000794      0.000825     -0.002394
    31   Atom        0.000323      0.000039     -0.003028
    32   Atom       -0.000454      0.000279     -0.001604
    33   Atom       -0.722674      3.139915     -0.791730
    34   Atom        0.106757      0.029111      0.182948
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0131    -1.756    -0.627    -0.586 -0.3298  0.4574  0.8258
     1 C(13)  Bbb     0.0026     0.343     0.122     0.114 -0.3588  0.7484 -0.5578
              Bcc     0.0105     1.414     0.504     0.472  0.8732  0.4803  0.0827
 
              Baa    -0.0076    -1.022    -0.365    -0.341 -0.2509  0.3792  0.8906
     2 C(13)  Bbb    -0.0035    -0.475    -0.170    -0.159 -0.2467  0.8646 -0.4377
              Bcc     0.0112     1.498     0.534     0.500  0.9360  0.3295  0.1233
 
              Baa    -0.0029    -0.385    -0.137    -0.128  0.1596  0.7923  0.5889
     3 C(13)  Bbb    -0.0024    -0.316    -0.113    -0.105  0.0448 -0.6017  0.7975
              Bcc     0.0052     0.700     0.250     0.234  0.9862 -0.1009 -0.1315
 
              Baa    -0.0033    -1.748    -0.624    -0.583  0.1586  0.9717 -0.1753
     4 H(1)   Bbb    -0.0032    -1.688    -0.602    -0.563  0.3881  0.1019  0.9160
              Bcc     0.0064     3.436     1.226     1.146  0.9079 -0.2133 -0.3610
 
              Baa    -0.0019    -1.029    -0.367    -0.343  0.2756  0.8251 -0.4932
     5 H(1)   Bbb    -0.0018    -0.963    -0.344    -0.321  0.1475  0.4707  0.8699
              Bcc     0.0037     1.992     0.711     0.665  0.9499 -0.3125  0.0080
 
              Baa    -0.0015    -0.801    -0.286    -0.267 -0.0592  0.9903 -0.1257
     6 H(1)   Bbb    -0.0015    -0.775    -0.276    -0.258  0.1433  0.1330  0.9807
              Bcc     0.0030     1.576     0.562     0.526  0.9879  0.0400 -0.1498
 
              Baa    -0.0855    -3.298    -1.177    -1.100 -0.6490 -0.3411  0.6801
     7 N(14)  Bbb    -0.0831    -3.206    -1.144    -1.069 -0.0841  0.9206  0.3814
              Bcc     0.1687     6.505     2.321     2.170  0.7561 -0.1904  0.6261
 
              Baa    -0.0032    -1.711    -0.611    -0.571 -0.4405  0.7085  0.5514
     8 H(1)   Bbb    -0.0023    -1.235    -0.441    -0.412 -0.1633 -0.6672  0.7268
              Bcc     0.0055     2.946     1.051     0.983  0.8828  0.2301  0.4095
 
              Baa    -0.0139    -7.392    -2.638    -2.466  0.3348  0.9378 -0.0917
     9 H(1)   Bbb    -0.0052    -2.799    -0.999    -0.934  0.8692 -0.3449 -0.3544
              Bcc     0.0191    10.192     3.637     3.400  0.3640 -0.0390  0.9306
 
              Baa    -0.0143    -7.614    -2.717    -2.540 -0.6010 -0.1586  0.7833
    10 H(1)   Bbb    -0.0062    -3.317    -1.184    -1.106  0.5118  0.6764  0.5296
              Bcc     0.0205    10.931     3.901     3.646 -0.6139  0.7192 -0.3253
 
              Baa    -0.0058     0.423     0.151     0.141 -0.3547  0.4548  0.8169
    11 O(17)  Bbb    -0.0016     0.117     0.042     0.039 -0.4536  0.6803 -0.5757
              Bcc     0.0075    -0.540    -0.193    -0.180  0.8175  0.5748  0.0350
 
              Baa    -0.0015    -0.799    -0.285    -0.266 -0.3689  0.4921  0.7885
    12 H(1)   Bbb    -0.0013    -0.679    -0.242    -0.226 -0.4123  0.6737 -0.6133
              Bcc     0.0028     1.478     0.527     0.493  0.8330  0.5514  0.0457
 
              Baa    -0.0703     5.089     1.816     1.697  0.7606 -0.4693  0.4485
    13 O(17)  Bbb    -0.0586     4.242     1.514     1.415 -0.2298  0.4515  0.8622
              Bcc     0.1290    -9.331    -3.329    -3.112  0.6071  0.7589 -0.2356
 
              Baa    -0.0036    -1.946    -0.694    -0.649  0.0182  0.1199  0.9926
    14 H(1)   Bbb    -0.0032    -1.686    -0.602    -0.563 -0.3446  0.9327 -0.1063
              Bcc     0.0068     3.632     1.296     1.212  0.9386  0.3401 -0.0583
 
              Baa    -0.0028    -0.371    -0.132    -0.124 -0.0634  0.5757  0.8152
    15 C(13)  Bbb    -0.0027    -0.356    -0.127    -0.119 -0.0892  0.8103 -0.5792
              Bcc     0.0054     0.727     0.259     0.242  0.9940  0.1094  0.0000
 
              Baa    -0.0241     1.746     0.623     0.583  0.7089 -0.1526  0.6887
    16 O(17)  Bbb    -0.0217     1.570     0.560     0.524  0.3004  0.9487 -0.0990
              Bcc     0.0458    -3.316    -1.183    -1.106 -0.6382  0.2770  0.7183
 
              Baa    -0.0140    -7.454    -2.660    -2.486  0.6690  0.4705 -0.5754
    17 H(1)   Bbb    -0.0063    -3.372    -1.203    -1.125 -0.4192  0.8781  0.2306
              Bcc     0.0203    10.825     3.863     3.611  0.6138  0.0869  0.7847
 
              Baa    -0.0021    -1.106    -0.395    -0.369 -0.2811  0.1643  0.9455
    18 H(1)   Bbb    -0.0018    -0.940    -0.335    -0.313 -0.0757  0.9784 -0.1925
              Bcc     0.0038     2.046     0.730     0.683  0.9567  0.1257  0.2626
 
              Baa    -0.0015    -0.818    -0.292    -0.273  0.1036  0.3405  0.9345
    19 H(1)   Bbb    -0.0014    -0.751    -0.268    -0.251 -0.0811  0.9393 -0.3333
              Bcc     0.0029     1.569     0.560     0.523  0.9913  0.0413 -0.1249
 
              Baa    -0.0083    -1.115    -0.398    -0.372  0.3464  0.9221 -0.1727
    20 C(13)  Bbb    -0.0011    -0.142    -0.051    -0.047  0.5478 -0.0494  0.8352
              Bcc     0.0094     1.257     0.448     0.419  0.7615 -0.3839 -0.5222
 
              Baa    -0.0141    -7.502    -2.677    -2.502 -0.3350  0.4372  0.8346
    21 H(1)   Bbb    -0.0044    -2.364    -0.844    -0.789  0.8796  0.4626  0.1107
              Bcc     0.0185     9.866     3.521     3.291 -0.3377  0.7713 -0.5395
 
              Baa    -0.0844    -3.254    -1.161    -1.085 -0.6355 -0.1698  0.7532
    22 N(14)  Bbb    -0.0825    -3.181    -1.135    -1.061  0.2559  0.8740  0.4130
              Bcc     0.1669     6.436     2.296     2.147  0.7285 -0.4552  0.5120
 
              Baa    -0.0064    -0.859    -0.307    -0.287  0.2969  0.9239 -0.2413
    23 C(13)  Bbb    -0.0049    -0.656    -0.234    -0.219  0.1918  0.1898  0.9629
              Bcc     0.0113     1.515     0.541     0.505  0.9354 -0.3322 -0.1209
 
              Baa    -0.0013    -0.712    -0.254    -0.238  0.4806  0.8647  0.1462
    24 H(1)   Bbb    -0.0012    -0.654    -0.234    -0.218  0.3027 -0.3201  0.8977
              Bcc     0.0026     1.367     0.488     0.456  0.8230 -0.3872 -0.4156
 
              Baa    -0.0027     0.196     0.070     0.065  0.3301  0.9363 -0.1202
    25 O(17)  Bbb    -0.0015     0.106     0.038     0.035  0.5081 -0.0689  0.8585
              Bcc     0.0042    -0.302    -0.108    -0.101  0.7955 -0.3445 -0.4985
 
              Baa    -0.0030    -1.596    -0.570    -0.533  0.4375  0.8149  0.3802
    26 H(1)   Bbb    -0.0023    -1.250    -0.446    -0.417 -0.2219 -0.3119  0.9238
              Bcc     0.0053     2.846     1.016     0.949  0.8714 -0.4886  0.0444
 
              Baa    -0.0025     0.182     0.065     0.061  0.8253  0.5181 -0.2246
    27 O(17)  Bbb    -0.0021     0.154     0.055     0.051 -0.5341  0.8453 -0.0127
              Bcc     0.0047    -0.337    -0.120    -0.112  0.1832  0.1304  0.9744
 
              Baa    -0.0034    -1.805    -0.644    -0.602  0.3807  0.9019 -0.2039
    28 H(1)   Bbb    -0.0031    -1.660    -0.592    -0.554  0.9222 -0.3544  0.1546
              Bcc     0.0065     3.465     1.236     1.156 -0.0672  0.2469  0.9667
 
              Baa    -0.0015    -0.822    -0.293    -0.274  0.4836  0.8161 -0.3162
    29 H(1)   Bbb    -0.0014    -0.763    -0.272    -0.255  0.8558 -0.5167 -0.0246
              Bcc     0.0030     1.586     0.566     0.529  0.1835  0.2587  0.9484
 
              Baa    -0.0027     0.198     0.071     0.066 -0.4707  0.2741  0.8386
    30 O(17)  Bbb    -0.0017     0.121     0.043     0.040  0.8658  0.3263  0.3793
              Bcc     0.0044    -0.319    -0.114    -0.106 -0.1696  0.9047 -0.3909
 
              Baa    -0.0033    -1.777    -0.634    -0.593 -0.2735  0.3387  0.9003
    31 H(1)   Bbb    -0.0028    -1.477    -0.527    -0.493  0.9613  0.0645  0.2678
              Bcc     0.0061     3.254     1.161     1.085  0.0326  0.9387 -0.3432
 
              Baa    -0.0014    -0.758    -0.270    -0.253 -0.3394  0.3781  0.8613
    32 H(1)   Bbb    -0.0013    -0.679    -0.242    -0.227  0.9309  0.2660  0.2501
              Bcc     0.0027     1.437     0.513     0.479 -0.1346  0.8867 -0.4423
 
              Baa    -3.6187  -512.342  -182.816  -170.899 -0.5472  0.0657  0.8344
    33 Cu(63) Bbb     0.0833    11.798     4.210     3.936  0.3001  0.9460  0.1223
              Bcc     3.5354   500.544   178.606   166.963  0.7813 -0.3173  0.5374
 
              Baa    -0.2394   -12.530    -4.471    -4.180  0.8336 -0.2736  0.4798
    34 Cl(35) Bbb    -0.2369   -12.398    -4.424    -4.136 -0.5297 -0.1495  0.8349
              Bcc     0.4763    24.928     8.895     8.315  0.1567  0.9502  0.2695
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed May 12 12:22:41 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Wed May 12 12:22:56 2021, MaxMem=  4294967296 cpu:       238.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 12:22:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 15:37:13 2021, MaxMem=  4294967296 cpu:      6880.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.29978231D+00 3.73927246D+00 3.82735869D-02
 Polarizability= 1.97994888D+02-7.03852196D-01 1.74291660D+02
                 7.13822536D+00 4.85380251D+00 1.57793330D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000790142    0.000104134   -0.000446811
      2        6           0.000003877    0.000756590    0.000429084
      3        6          -0.000147399    0.000055815   -0.000248777
      4        1          -0.000190770    0.000067268   -0.000157065
      5        1          -0.000036702   -0.000253809    0.000113123
      6        1           0.000105031    0.000073925    0.000239349
      7        7          -0.000506770   -0.000907199    0.000112327
      8        1           0.000385277   -0.000244468    0.000326548
      9        1           0.000797190    0.000223235   -0.000370096
     10        1           0.000078028    0.000248120    0.000212133
     11        8           0.000126791    0.000288130    0.000055580
     12        1          -0.000618689   -0.000126665   -0.000359588
     13        8           0.000371979    0.000467093    0.000310062
     14        1           0.000040304    0.000122746   -0.000022679
     15        6           0.000118511   -0.000274079   -0.000060655
     16        8          -0.001864408    0.000192547   -0.000702848
     17        1          -0.000523290   -0.000010353    0.000224553
     18        1           0.000113781   -0.000030874   -0.000027295
     19        1          -0.000070317    0.000178148    0.000104046
     20        6           0.001141890   -0.000009041   -0.000322018
     21        1          -0.000097908   -0.000043335    0.000118157
     22        7          -0.000534755   -0.000271822    0.000588753
     23        6           0.000108542    0.000155895    0.000577653
     24        1           0.000442889    0.000017652   -0.000327504
     25        8           0.000507256   -0.000272271   -0.000092047
     26        1          -0.000013084    0.000220308   -0.000047861
     27        8          -0.002100951    0.000717944   -0.000729959
     28        1           0.001918275   -0.000853613    0.001121464
     29        1          -0.000020841   -0.000022028   -0.000016750
     30        8          -0.000171207   -0.000468844    0.000597981
     31        1          -0.000034756    0.000481180   -0.000454276
     32        1           0.000776916   -0.000193321   -0.000060693
     33       29           0.000389453   -0.000415521   -0.000686990
     34       17           0.000295997    0.000026509    0.000003100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002100951 RMS     0.000511951
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 15:37:13 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002135337 RMS     0.000493617
 Search for a local minimum.
 Step number   1 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49362D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00165   0.00046   0.00072   0.00082   0.00165
     Eigenvalues ---    0.00196   0.00215   0.00247   0.00299   0.00350
     Eigenvalues ---    0.00475   0.00587   0.00763   0.00786   0.00906
     Eigenvalues ---    0.01134   0.01177   0.01343   0.01403   0.01574
     Eigenvalues ---    0.01883   0.02173   0.02673   0.02956   0.03606
     Eigenvalues ---    0.03650   0.03926   0.04304   0.04461   0.04532
     Eigenvalues ---    0.04734   0.04759   0.04850   0.04874   0.04912
     Eigenvalues ---    0.05273   0.05618   0.05759   0.05832   0.05951
     Eigenvalues ---    0.06447   0.06738   0.07384   0.08270   0.08837
     Eigenvalues ---    0.09507   0.09986   0.11783   0.12553   0.12965
     Eigenvalues ---    0.13193   0.13492   0.14371   0.14742   0.15030
     Eigenvalues ---    0.15822   0.16266   0.17140   0.17396   0.17619
     Eigenvalues ---    0.18466   0.18683   0.20586   0.24444   0.24926
     Eigenvalues ---    0.25038   0.27660   0.30624   0.30788   0.32999
     Eigenvalues ---    0.34300   0.35037   0.35815   0.35865   0.35965
     Eigenvalues ---    0.36108   0.36466   0.36701   0.36774   0.37869
     Eigenvalues ---    0.41469   0.44093   0.45150   0.47491   0.47533
     Eigenvalues ---    0.49639   0.51471   0.53863   0.55504   0.55715
     Eigenvalues ---    0.55863   0.57947   0.58067   0.83630   0.86359
     Eigenvalues ---    0.90931
 Eigenvalue     1 is  -1.65D-03 should be greater than     0.000000 Eigenvector:
                          D33       D34       D35       D71       D70
   1                    0.42841   0.41324   0.39869  -0.34303  -0.34091
                          D72       D56       D58       D60       D46
   1                   -0.33876  -0.11108  -0.10757   0.08819   0.08773
 RFO step:  Lambda=-1.65850825D-03 EMin=-1.64599426D-03
 I=     1 Eig=   -1.65D-03 Dot1= -7.08D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.08D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.36D-04.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08207828 RMS(Int)=  0.00973285
 Iteration  2 RMS(Cart)=  0.02843232 RMS(Int)=  0.00034834
 Iteration  3 RMS(Cart)=  0.00033333 RMS(Int)=  0.00025704
 Iteration  4 RMS(Cart)=  0.00000040 RMS(Int)=  0.00025704
 ITry= 1 IFail=0 DXMaxC= 8.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85716   0.00106   0.00000   0.00222   0.00222   2.85938
    R2        2.45929  -0.00017   0.00000   0.00353   0.00353   2.46281
    R3        2.29384  -0.00042   0.00000  -0.00346  -0.00346   2.29038
    R4        2.88525  -0.00010   0.00000   0.00050   0.00050   2.88575
    R5        2.77191  -0.00011   0.00000   0.00303   0.00303   2.77494
    R6        2.05109   0.00039   0.00000   0.00026   0.00028   2.05136
    R7        2.04889   0.00020   0.00000  -0.00021  -0.00021   2.04868
    R8        2.04700   0.00025   0.00000   0.00008   0.00008   2.04707
    R9        2.04693   0.00005   0.00000   0.00003   0.00003   2.04696
   R10        1.92608  -0.00040   0.00000  -0.00061  -0.00072   1.92536
   R11        1.90512  -0.00024   0.00000   0.00043   0.00043   1.90555
   R12        3.82830  -0.00052   0.00000  -0.00524  -0.00552   3.82278
   R13        3.61069   0.00011   0.00000   0.00193   0.00191   3.61261
   R14        1.81100  -0.00068   0.00000  -0.00050  -0.00050   1.81050
   R15        2.04761  -0.00010   0.00000   0.00162   0.00162   2.04923
   R16        2.04811   0.00000   0.00000  -0.00051  -0.00051   2.04760
   R17        2.04734   0.00014   0.00000   0.00013   0.00013   2.04747
   R18        2.88641  -0.00014   0.00000   0.00063   0.00063   2.88704
   R19        2.28614  -0.00182   0.00000   0.00363   0.00388   2.29002
   R20        3.75045   0.00030   0.00000   0.02086   0.02109   3.77154
   R21        1.90548  -0.00006   0.00000  -0.00016  -0.00016   1.90532
   R22        2.86491  -0.00102   0.00000  -0.00212  -0.00194   2.86297
   R23        2.46935  -0.00100   0.00000  -0.00446  -0.00446   2.46489
   R24        1.92257  -0.00012   0.00000   0.00116   0.00116   1.92373
   R25        3.60480   0.00001   0.00000  -0.01788  -0.01788   3.58692
   R26        2.77960  -0.00075   0.00000  -0.00346  -0.00350   2.77611
   R27        3.83060  -0.00031   0.00000  -0.01165  -0.01194   3.81866
   R28        2.05219   0.00021   0.00000  -0.00025  -0.00025   2.05194
   R29        1.80963  -0.00025   0.00000   0.00052   0.00052   1.81015
   R30        1.81466  -0.00214   0.00000  -0.00061  -0.00032   1.81434
   R31        1.79975  -0.00004   0.00000   0.00010   0.00010   1.79984
   R32        1.80717  -0.00021   0.00000   0.00064   0.00064   1.80781
   R33        1.79950  -0.00010   0.00000   0.00014   0.00014   1.79964
   R34        4.34118  -0.00008   0.00000   0.00121   0.00121   4.34238
    A1        2.08385   0.00034   0.00000  -0.00463  -0.00463   2.07922
    A2        2.11917   0.00031   0.00000   0.00339   0.00339   2.12257
    A3        2.07985  -0.00065   0.00000   0.00120   0.00120   2.08104
    A4        1.92279   0.00042   0.00000  -0.00088  -0.00088   1.92192
    A5        1.87563  -0.00051   0.00000   0.00724   0.00725   1.88288
    A6        1.88386   0.00012   0.00000  -0.00022  -0.00022   1.88364
    A7        1.94823  -0.00015   0.00000  -0.00290  -0.00291   1.94532
    A8        1.90920  -0.00010   0.00000  -0.00054  -0.00055   1.90866
    A9        1.92286   0.00024   0.00000  -0.00253  -0.00254   1.92032
   A10        1.93477  -0.00013   0.00000   0.00031   0.00031   1.93507
   A11        1.90290  -0.00002   0.00000   0.00006   0.00006   1.90296
   A12        1.94373  -0.00017   0.00000   0.00047   0.00047   1.94421
   A13        1.90139   0.00007   0.00000  -0.00018  -0.00018   1.90122
   A14        1.89560   0.00019   0.00000  -0.00016  -0.00016   1.89544
   A15        1.88435   0.00007   0.00000  -0.00054  -0.00054   1.88380
   A16        1.91656  -0.00052   0.00000  -0.00228  -0.00226   1.91429
   A17        1.92758   0.00078   0.00000  -0.00892  -0.00916   1.91842
   A18        1.98263  -0.00075   0.00000  -0.00161  -0.00154   1.98109
   A19        1.87357  -0.00006   0.00000   0.00196   0.00218   1.87575
   A20        1.85822   0.00072   0.00000   0.01883   0.01837   1.87659
   A21        1.90105  -0.00015   0.00000  -0.00683  -0.00665   1.89440
   A22        1.98197  -0.00037   0.00000   0.00111   0.00111   1.98308
   A23        1.90139   0.00004   0.00000  -0.00136  -0.00136   1.90003
   A24        1.90133   0.00016   0.00000  -0.00255  -0.00255   1.89878
   A25        1.93515  -0.00009   0.00000   0.00389   0.00389   1.93905
   A26        1.88142   0.00013   0.00000   0.00124   0.00124   1.88266
   A27        1.90417  -0.00002   0.00000   0.00104   0.00103   1.90521
   A28        1.93925  -0.00020   0.00000  -0.00233  -0.00233   1.93692
   A29        2.44317  -0.00032   0.00000  -0.05218  -0.05201   2.39116
   A30        2.12814   0.00042   0.00000  -0.00667  -0.00672   2.12142
   A31        2.08510  -0.00025   0.00000  -0.00006  -0.00004   2.08506
   A32        2.06961  -0.00016   0.00000   0.00668   0.00669   2.07631
   A33        2.80920  -0.00003   0.00000   0.03545   0.03545   2.84464
   A34        1.87036   0.00009   0.00000   0.00249   0.00237   1.87274
   A35        1.91504  -0.00042   0.00000   0.00547   0.00539   1.92043
   A36        1.90039   0.00045   0.00000   0.00091   0.00130   1.90169
   A37        1.89722   0.00088   0.00000   0.01356   0.01360   1.91082
   A38        1.88771  -0.00154   0.00000  -0.00868  -0.00900   1.87871
   A39        1.98933   0.00049   0.00000  -0.01306  -0.01309   1.97624
   A40        1.91711   0.00014   0.00000  -0.00402  -0.00454   1.91256
   A41        1.95129   0.00008   0.00000  -0.00084  -0.00061   1.95068
   A42        1.90572   0.00000   0.00000   0.00192   0.00193   1.90765
   A43        1.89079  -0.00033   0.00000  -0.00824  -0.00813   1.88267
   A44        1.88438   0.00008   0.00000   0.00480   0.00514   1.88952
   A45        1.91334   0.00003   0.00000   0.00655   0.00632   1.91967
   A46        1.97991  -0.00079   0.00000  -0.00039  -0.00039   1.97952
   A47        1.69855  -0.00028   0.00000  -0.02333  -0.02322   1.67533
   A48        2.24199   0.00011   0.00000   0.00202   0.00193   2.24391
   A49        1.86119  -0.00043   0.00000   0.00125   0.00123   1.86242
   A50        2.48498   0.00069   0.00000  -0.02528  -0.02537   2.45961
   A51        1.69766   0.00036   0.00000   0.01017   0.01015   1.70781
   A52        2.33665   0.00007   0.00000  -0.02765  -0.02765   2.30900
   A53        1.87147  -0.00074   0.00000  -0.00044  -0.00048   1.87099
   A54        1.66034   0.00020   0.00000   0.01730   0.01809   1.67843
   A55        1.67186   0.00122   0.00000  -0.01485  -0.01406   1.65779
   A56        3.16360   0.00062   0.00000  -0.01207  -0.01200   3.15160
   A57        3.33219   0.00142   0.00000   0.00245   0.00403   3.33622
   A58        2.87287  -0.00018   0.00000   0.00607   0.00521   2.87809
   A59        3.11781  -0.00039   0.00000   0.01320   0.01335   3.13117
    D1       -1.29640  -0.00006   0.00000   0.00261   0.00261  -1.29379
    D2        2.86074   0.00019   0.00000   0.00213   0.00213   2.86287
    D3        0.78721   0.00013   0.00000   0.00131   0.00131   0.78852
    D4        1.81792   0.00008   0.00000   0.00089   0.00089   1.81881
    D5       -0.30812   0.00033   0.00000   0.00041   0.00041  -0.30771
    D6       -2.38165   0.00027   0.00000  -0.00041  -0.00041  -2.38206
    D7       -0.07966   0.00019   0.00000   0.00214   0.00214  -0.07752
    D8        3.08858   0.00004   0.00000   0.00378   0.00378   3.09236
    D9       -1.11245   0.00034   0.00000   0.00264   0.00264  -1.10981
   D10        3.07770   0.00035   0.00000   0.00263   0.00263   3.08033
   D11        1.00022   0.00038   0.00000   0.00297   0.00297   1.00320
   D12        0.96993  -0.00012   0.00000   0.00927   0.00927   0.97920
   D13       -1.12310  -0.00011   0.00000   0.00926   0.00926  -1.11384
   D14        3.08261  -0.00008   0.00000   0.00961   0.00961   3.09221
   D15        3.10261   0.00001   0.00000   0.00377   0.00377   3.10637
   D16        1.00958   0.00002   0.00000   0.00376   0.00376   1.01333
   D17       -1.06790   0.00004   0.00000   0.00410   0.00410  -1.06380
   D18       -1.65717   0.00028   0.00000   0.00331   0.00354  -1.65363
   D19        2.56309   0.00019   0.00000   0.00774   0.00777   2.57087
   D20        0.42131   0.00034   0.00000   0.02462   0.02436   0.44568
   D21        2.51591   0.00019   0.00000   0.00144   0.00167   2.51758
   D22        0.45299   0.00010   0.00000   0.00587   0.00590   0.45889
   D23       -1.68879   0.00024   0.00000   0.02275   0.02249  -1.66630
   D24        0.39111   0.00025   0.00000   0.00585   0.00607   0.39717
   D25       -1.67181   0.00017   0.00000   0.01028   0.01030  -1.66151
   D26        2.46959   0.00031   0.00000   0.02716   0.02689   2.49648
   D27        1.94101  -0.00153   0.00000   0.03257   0.03276   1.97376
   D28       -0.04676  -0.00066   0.00000   0.04968   0.04950   0.00275
   D29       -2.15752  -0.00071   0.00000   0.01480   0.01513  -2.14239
   D30        2.13790   0.00016   0.00000   0.03191   0.03188   2.16978
   D31       -0.13262  -0.00076   0.00000   0.02491   0.02549  -0.10713
   D32       -2.12038   0.00011   0.00000   0.04202   0.04224  -2.07814
   D33        2.24246   0.00095   0.00000  -0.25704  -0.25722   1.98524
   D34       -1.92918   0.00034   0.00000  -0.24794  -0.24824  -2.17742
   D35        0.08614   0.00058   0.00000  -0.23921  -0.23942  -0.15328
   D36       -1.10584   0.00017   0.00000   0.00848   0.00851  -1.09733
   D37        0.99377  -0.00010   0.00000  -0.00515  -0.00510   0.98867
   D38        3.11405  -0.00001   0.00000   0.00387   0.00380   3.11785
   D39        3.08326   0.00019   0.00000   0.00709   0.00711   3.09037
   D40       -1.10032  -0.00008   0.00000  -0.00654  -0.00650  -1.10682
   D41        1.01997   0.00002   0.00000   0.00247   0.00240   1.02237
   D42        1.01132   0.00017   0.00000   0.00632   0.00634   1.01766
   D43        3.11093  -0.00010   0.00000  -0.00731  -0.00727   3.10366
   D44       -1.05197  -0.00001   0.00000   0.00170   0.00163  -1.05034
   D45       -3.06080   0.00009   0.00000  -0.05056  -0.05006  -3.11086
   D46        0.05258   0.00024   0.00000  -0.05264  -0.05260  -0.00002
   D47        2.82053   0.00151   0.00000  -0.00077  -0.00169   2.81883
   D48        1.82947   0.00002   0.00000  -0.02563  -0.02607   1.80340
   D49       -0.30643   0.00004   0.00000  -0.01685  -0.01745  -0.32388
   D50       -2.37727   0.00014   0.00000  -0.02276  -0.02331  -2.40057
   D51       -1.28414  -0.00013   0.00000  -0.02347  -0.02344  -1.30759
   D52        2.86313  -0.00010   0.00000  -0.01469  -0.01482   2.84832
   D53        0.79230   0.00000   0.00000  -0.02060  -0.02068   0.77162
   D54        3.10905  -0.00027   0.00000  -0.00043  -0.00019   3.10886
   D55       -0.05981  -0.00012   0.00000  -0.00265  -0.00288  -0.06269
   D56        3.10606   0.00024   0.00000   0.06665   0.06659  -3.11053
   D57        1.03750   0.00021   0.00000   0.05152   0.05140   1.08890
   D58       -1.13082   0.00002   0.00000   0.06454   0.06472  -1.06610
   D59        1.32032   0.00017   0.00000  -0.04354  -0.04357   1.27675
   D60       -2.82535  -0.00051   0.00000  -0.05291  -0.05288  -2.87822
   D61        0.52469   0.00010   0.00000   0.02416   0.02408   0.54878
   D62        2.63962   0.00011   0.00000   0.01311   0.01269   2.65231
   D63       -1.59118   0.00003   0.00000   0.01780   0.01769  -1.57349
   D64        2.56489   0.00048   0.00000   0.03801   0.03802   2.60290
   D65       -1.60337   0.00049   0.00000   0.02696   0.02663  -1.57674
   D66        0.44901   0.00040   0.00000   0.03165   0.03162   0.48064
   D67       -1.61154  -0.00052   0.00000   0.02808   0.02759  -1.58395
   D68        0.50339  -0.00051   0.00000   0.01703   0.01620   0.51959
   D69        2.55578  -0.00060   0.00000   0.02172   0.02120   2.57697
   D70       -0.51454   0.00067   0.00000   0.20455   0.20421  -0.31033
   D71       -2.54141   0.00116   0.00000   0.20582   0.20558  -2.33583
   D72        1.62971   0.00081   0.00000   0.20326   0.20310   1.83281
   D73        0.18119   0.00001   0.00000   0.00637   0.00624   0.18742
   D74        2.51737  -0.00022   0.00000  -0.00329  -0.00321   2.51417
   D75        2.45142  -0.00011   0.00000  -0.02677  -0.02679   2.42464
         Item               Value     Threshold  Converged?
 Maximum Force            0.002135     0.000450     NO 
 RMS     Force            0.000494     0.000300     NO 
 Maximum Displacement     0.817965     0.001800     NO 
 RMS     Displacement     0.093836     0.001200     NO 
 Predicted change in Energy=-3.668940D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 15:37:14 2021, MaxMem=  4294967296 cpu:        13.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.410150    1.077462   -0.211095
      2          6           0        2.835241   -0.206449    0.467431
      3          6           0        3.728609   -1.022167   -0.464477
      4          1           0        3.184569   -1.328578   -1.350726
      5          1           0        4.072605   -1.905553    0.059698
      6          1           0        4.599656   -0.456502   -0.772101
      7          7           0        1.620879   -0.947210    0.831984
      8          1           0        3.392561    0.056616    1.361061
      9          1           0        1.366096   -0.735558    1.795496
     10          1           0        1.793538   -1.939077    0.775366
     11          8           0        3.277049    2.041312   -0.345181
     12          1           0        4.119279    1.861277    0.074511
     13          8           0        1.292854    1.219709   -0.658754
     14          1           0       -3.085745   -1.703678   -0.250662
     15          6           0       -3.637113   -0.813413   -0.532361
     16          8           0       -1.163190    0.362308    1.312229
     17          1           0       -1.763223   -0.288253   -2.113095
     18          1           0       -4.005291   -0.934871   -1.544173
     19          1           0       -4.493764   -0.711416    0.123129
     20          6           0       -2.286494    0.647639    0.958262
     21          1           0       -1.274402    1.201350   -1.659802
     22          7           0       -1.553950    0.286520   -1.311585
     23          6           0       -2.748211    0.427441   -0.467787
     24          1           0       -3.983760    1.346333    1.451388
     25          8           0       -3.132129    1.124293    1.829508
     26          1           0       -3.321354    1.296024   -0.777817
     27          8           0        0.679585    0.035444    3.404498
     28          1           0       -0.110784    0.408835    3.007383
     29          1           0        1.062888    0.718720    3.946112
     30          8           0       -0.686347    3.003303   -1.759848
     31          1           0        0.234219    2.852286   -1.547880
     32          1           0       -0.711937    3.647837   -2.460454
     33         29           0        0.025969   -0.504501   -0.330993
     34         17           0       -0.145351   -2.574680   -1.313491
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513118   0.000000
     3  C    2.492183   1.527074   0.000000
     4  H    2.772637   2.164925   1.084115   0.000000
     5  H    3.425706   2.141091   1.083265   1.763747   0.000000
     6  H    2.731613   2.170743   1.083205   1.760055   1.751977
     7  N    2.410447   1.468435   2.475673   2.711973   2.743321
     8  H    2.116349   1.085534   2.146926   3.052182   2.450738
     9  H    2.898878   2.049903   3.281934   3.682015   3.421561
    10  H    3.233083   2.044987   2.474356   2.613034   2.389028
    11  O    1.303265   2.430629   3.098877   3.517930   4.046551
    12  H    1.901857   2.465488   2.959288   3.616651   3.767149
    13  O    1.212016   2.383521   3.316120   3.248258   4.243872
    14  H    6.159640   6.149426   6.851686   6.377122   7.167919
    15  C    6.344132   6.577185   7.368992   6.889882   7.809165
    16  O    3.949774   4.126090   5.385458   5.371540   5.841710
    17  H    4.785376   5.273677   5.780725   5.113133   6.433784
    18  H    6.854521   7.167289   7.809390   7.203230   8.292589
    19  H    7.139734   7.354444   8.249197   7.842827   8.649431
    20  C    4.859074   5.215606   6.402647   6.258546   6.911175
    21  H    3.961063   4.836960   5.603833   5.136000   6.418723
    22  N    4.189362   4.761609   5.507784   5.006361   6.192231
    23  C    5.205488   5.696612   6.637060   6.249886   7.228045
    24  H    6.611976   7.062441   8.292223   8.148125   8.798669
    25  O    5.906192   6.263835   7.545818   7.485395   8.013762
    26  H    5.763599   6.458462   7.427931   7.038736   8.100750
    27  O    4.141638   3.651264   5.038259   5.545058   5.144681
    28  H    4.142556   3.938146   5.370523   5.733331   5.616581
    29  H    4.384766   4.012280   5.439674   6.062133   5.572201
    30  O    3.961792   5.259740   6.113447   5.823794   7.074973
    31  H    3.109931   4.492510   5.328781   5.120846   6.320961
    32  H    4.627513   6.000875   6.746208   6.417085   7.751333
    33  Cu   2.863791   2.935699   3.741034   3.419900   4.300099
    34  Cl   4.591732   4.202872   4.258954   3.555633   4.486038
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.418625   0.000000
     8  H    2.504146   2.103912   0.000000
     9  H    4.138398   1.018855   2.218746   0.000000
    10  H    3.530862   1.008374   2.623491   1.634573   0.000000
    11  O    2.858430   3.613846   2.619852   3.993150   4.393169
    12  H    2.513884   3.834497   2.332410   4.157566   4.510318
    13  O    3.709106   2.650554   3.137070   3.138753   3.505041
    14  H    7.803380   4.888423   6.903965   4.994288   4.991548
    15  C    8.247983   5.433766   7.332006   5.518793   5.698178
    16  O    6.182659   3.113922   4.566256   2.799311   3.785081
    17  H    6.504829   4.534297   6.226620   5.026907   4.870212
    18  H    8.652748   6.107378   8.009472   6.328105   6.325750
    19  H    9.140935   6.160107   8.019754   6.093877   6.439155
    20  C    7.185564   4.222209   5.723916   3.994446   4.834378
    21  H    6.167742   4.382688   5.675964   4.760559   5.020416
    22  N    6.221736   4.024490   5.627065   4.384662   4.529275
    23  C    7.407099   4.761094   6.418043   4.837617   5.270040
    24  H    9.048157   6.087362   7.488767   5.750968   6.680426
    25  O    8.309499   5.279892   6.628042   4.867671   5.895561
    26  H    8.112569   5.661203   7.154549   5.720266   6.248229
    27  O    5.749169   2.910236   3.396516   1.911709   3.471593
    28  H    6.100947   3.093522   3.886882   2.226989   3.757796
    29  H    6.012604   3.575538   3.542350   2.613811   4.201353
    30  O    6.394351   5.258083   5.921193   5.552663   6.083113
    31  H    5.532354   4.692840   5.123751   5.033083   5.548523
    32  H    6.921644   6.115279   6.659411   6.453331   6.925428
    33  Cu   4.595160   2.022930   3.809441   2.524140   2.531075
    34  Cl   5.224450   3.220449   5.156915   3.915692   2.920035
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958073   0.000000
    13  O    2.170343   2.989643   0.000000
    14  H    7.383701   8.045310   5.280612   0.000000
    15  C    7.482655   8.227021   5.334242   1.084403   0.000000
    16  O    5.028100   5.628795   3.263750   3.226011   3.302292
    17  H    5.827241   6.633997   3.705221   2.687219   2.507185
    18  H    7.957872   8.743410   5.787618   1.763462   1.083545
    19  H    8.257261   8.989194   6.150246   1.762617   1.083476
    20  C    5.881692   6.579350   3.969097   2.762063   2.486122
    21  H    4.811390   5.703958   2.755583   3.702138   3.303452
    22  N    5.229894   6.048690   3.066158   2.726324   2.481252
    23  C    6.238860   7.036504   4.122422   2.168580   1.527756
    24  H    7.511991   8.235301   5.684310   3.606379   2.952953
    25  O    6.829916   7.497071   5.077501   3.510937   3.096472
    26  H    6.654438   7.510592   4.616374   3.054769   2.147016
    27  O    4.983013   5.123864   4.276517   5.528332   5.903669
    28  H    5.038063   5.348342   4.008525   4.891622   5.143800
    29  H    5.006691   5.063226   4.637743   6.379035   6.670395
    30  O    4.316853   5.269074   2.882855   5.494581   4.978058
    31  H    3.370902   4.325267   2.139290   5.784612   5.427324
    32  H    4.792423   5.740948   3.627826   6.257544   5.672474
    33  Cu   4.129272   4.745158   2.164561   3.335753   3.681595
    34  Cl   5.827335   6.308037   4.110292   3.245639   3.988060
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.537812   0.000000
    18  H    4.233113   2.401803   0.000000
    19  H    3.695885   3.554661   1.751694   0.000000
    20  C    1.211824   3.253143   3.423562   2.723328   0.000000
    21  H    3.090199   1.631974   3.469087   4.147506   2.860976
    22  N    2.653835   1.008254   2.748630   3.420056   2.412308
    23  C    2.384322   2.046817   2.143537   2.166363   1.515020
    24  H    2.990532   4.506461   3.765334   2.501741   1.900542
    25  O    2.173687   4.406053   4.047751   2.852298   1.304365
    26  H    3.146075   2.592426   2.456005   2.493203   2.122571
    27  O    2.807178   6.042840   6.883235   6.171606   3.893132
    28  H    1.995813   5.425475   6.139169   5.365109   2.998273
    29  H    3.466957   6.761278   7.652714   6.894698   4.488949
    30  O    4.079202   3.481204   5.154717   5.642796   3.936717
    31  H    4.041406   3.764602   5.684718   6.151915   4.182727
    32  H    5.023094   4.088847   5.717252   6.322990   4.813319
    33  Cu   2.205819   2.534532   4.231794   4.547199   2.887401
    34  Cl   4.068944   2.912837   4.200158   4.944120   4.486501
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017996   0.000000
    23  C    2.047424   1.469052   0.000000
    24  H    4.128092   3.828995   2.460523   0.000000
    25  O    3.953779   3.613720   2.431164   0.957889   0.000000
    26  H    2.230891   2.104215   1.085839   2.326084   2.619816
    27  O    5.551985   5.224286   5.186332   5.223012   4.265601
    28  H    4.874906   4.555346   4.362703   4.277846   3.320813
    29  H    6.092793   5.888805   5.838820   5.664468   4.716213
    30  O    1.898118   2.886967   3.543411   4.891883   4.732441
    31  H    2.239208   3.136325   3.992663   5.390255   5.071982
    32  H    2.634903   3.650663   4.299777   5.595021   5.534381
    33  Cu   2.523217   2.020747   2.929727   4.762394   4.158643
    34  Cl   3.956398   3.189141   4.062367   6.144289   5.699270
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.923540   0.000000
    28  H    5.042083   0.960106   0.000000
    29  H    6.470731   0.952435   1.534518   0.000000
    30  O    3.289749   6.111009   5.457933   6.390393   0.000000
    31  H    3.956899   5.714805   5.180724   5.951700   0.956650
    32  H    3.895042   7.027331   6.383554   7.264559   0.952328
    33  Cu   3.827024   3.830490   3.463761   4.567833   3.854050
    34  Cl   5.035503   5.454603   5.250954   6.322164   5.621904
                   31         32         33         34
    31  H    0.000000
    32  H    1.536524   0.000000
    33  Cu   3.576618   4.724513   0.000000
    34  Cl   5.445270   6.352658   2.297889   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.91D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.362635    0.993196   -0.524441
      2          6           0        2.812685    0.028320    0.550731
      3          6           0        3.731603   -1.034143   -0.048199
      4          1           0        3.201311   -1.637535   -0.776219
      5          1           0        4.092340   -1.677218    0.745391
      6          1           0        4.591400   -0.586130   -0.531279
      7          7           0        1.613354   -0.573225    1.147432
      8          1           0        3.357212    0.593818    1.300456
      9          1           0        1.346717   -0.052068    1.981318
     10          1           0        1.809550   -1.520440    1.432229
     11          8           0        3.207723    1.874473   -0.980158
     12          1           0        4.050865    1.868946   -0.525203
     13          8           0        1.245595    0.946954   -0.992485
     14          1           0       -3.066335   -1.768260    0.393059
     15          6           0       -3.636300   -1.041124   -0.174694
     16          8           0       -1.203965    0.753109    1.155571
     17          1           0       -1.763785   -1.040694   -1.841926
     18          1           0       -3.994195   -1.509210   -1.084021
     19          1           0       -4.499830   -0.742737    0.407718
     20          6           0       -2.331034    0.873128    0.726819
     21          1           0       -1.313207    0.525681   -1.924311
     22          7           0       -1.573817   -0.222172   -1.284691
     23          6           0       -2.777130    0.168740   -0.538140
     24          1           0       -4.047694    1.656377    0.954100
     25          8           0       -3.193870    1.597431    1.384288
     26          1           0       -3.368152    0.865310   -1.125107
     27          8           0        0.630730    1.204261    3.231771
     28          1           0       -0.165249    1.400464    2.732045
     29          1           0        0.994025    2.040401    3.507487
     30          8           0       -0.766713    2.199375   -2.633494
     31          1           0        0.155571    2.152216   -2.383797
     32          1           0       -0.802278    2.565619   -3.511862
     33         29           0        0.017006   -0.592638   -0.094962
     34         17           0       -0.098762   -2.877280   -0.312458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4565112      0.2883840      0.2665208
 Leave Link  202 at Wed May 12 15:37:14 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.2349800043 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2648
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     200
 GePol: Fraction of low-weight points (<1% of avg)   =       7.55%
 GePol: Cavity surface area                          =    341.864 Ang**2
 GePol: Cavity volume                                =    358.647 Ang**3
 Leave Link  301 at Wed May 12 15:37:15 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.71D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 15:37:17 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 15:37:17 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.987479    0.156815    0.003562   -0.016804 Ang=  18.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39555572031    
 Leave Link  401 at Wed May 12 15:37:21 2021, MaxMem=  4294967296 cpu:        63.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21035712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2644.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2091    757.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2644.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.69D-08 for   2357   2356.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    605.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.40D-15 for   1950    427.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    196.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.13D-16 for   1273    248.
 E= -2900.75819980569    
 DIIS: error= 2.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.75819980569     IErMin= 1 ErrMin= 2.44D-03
 ErrMax= 2.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-02 BMatP= 4.93D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.30D-03 MaxDP=2.95D-01              OVMax= 3.28D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.30D-03    CP:  9.90D-01
 E= -2900.77555229879     Delta-E=       -0.017352493099 Rises=F Damp=F
 DIIS: error= 6.36D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77555229879     IErMin= 2 ErrMin= 6.36D-04
 ErrMax= 6.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.93D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03
 Coeff-Com: -0.930D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.924D-01 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=2.14D-02 DE=-1.74D-02 OVMax= 9.14D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  9.89D-01  1.07D+00
 E= -2900.77625305678     Delta-E=       -0.000700757992 Rises=F Damp=F
 DIIS: error= 4.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77625305678     IErMin= 3 ErrMin= 4.96D-04
 ErrMax= 4.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-04 BMatP= 1.31D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03
 Coeff-Com: -0.482D-01 0.413D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.479D-01 0.411D+00 0.637D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.43D-05 MaxDP=9.80D-03 DE=-7.01D-04 OVMax= 2.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.44D-05    CP:  9.89D-01  1.08D+00  8.84D-01
 E= -2900.77639754564     Delta-E=       -0.000144488854 Rises=F Damp=F
 DIIS: error= 4.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77639754564     IErMin= 4 ErrMin= 4.82D-04
 ErrMax= 4.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 4.84D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03
 Coeff-Com: -0.156D-02-0.435D-01 0.257D+00 0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.155D-02-0.433D-01 0.256D+00 0.789D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.67D-05 MaxDP=3.92D-03 DE=-1.44D-04 OVMax= 3.70D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  9.90D-01  1.08D+00  9.17D-01  1.14D+00
 E= -2900.77649491438     Delta-E=       -0.000097368742 Rises=F Damp=F
 DIIS: error= 4.33D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77649491438     IErMin= 5 ErrMin= 4.33D-04
 ErrMax= 4.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.25D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
 Coeff-Com:  0.621D-02-0.742D-01-0.122D-01 0.248D+00 0.832D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.618D-02-0.738D-01-0.121D-01 0.247D+00 0.833D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=1.49D-03 DE=-9.74D-05 OVMax= 3.41D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.89D-01  1.09D+00  9.48D-01  1.27D+00  1.19D+00
 E= -2900.77656841516     Delta-E=       -0.000073500781 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77656841516     IErMin= 6 ErrMin= 3.90D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-05 BMatP= 5.40D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com:  0.773D-03 0.391D-01-0.215D+00-0.653D+00 0.433D-01 0.178D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.770D-03 0.390D-01-0.214D+00-0.651D+00 0.431D-01 0.178D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=6.05D-03 DE=-7.35D-05 OVMax= 8.73D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  9.89D-01  1.09D+00  9.65D-01  1.57D+00  1.99D+00
                    CP:  2.56D+00
 E= -2900.77671402525     Delta-E=       -0.000145610091 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77671402525     IErMin= 7 ErrMin= 2.92D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 3.92D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
 Coeff-Com: -0.627D-02 0.103D+00-0.999D-01-0.592D+00-0.851D+00 0.958D+00
 Coeff-Com:  0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.625D-02 0.103D+00-0.997D-01-0.591D+00-0.849D+00 0.955D+00
 Coeff:      0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.06D-05 MaxDP=5.13D-03 DE=-1.46D-04 OVMax= 1.36D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.85D-05    CP:  9.89D-01  1.09D+00  9.24D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00
 E= -2900.77684777565     Delta-E=       -0.000133750398 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77684777565     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 2.42D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.407D-02 0.431D-01 0.341D-01-0.368D-01-0.461D+00-0.285D+00
 Coeff-Com:  0.754D+00 0.955D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.406D-02 0.430D-01 0.341D-01-0.367D-01-0.460D+00-0.284D+00
 Coeff:      0.752D+00 0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=2.30D-03 DE=-1.34D-04 OVMax= 7.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  9.89D-01  1.09D+00  9.03D-01  2.15D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  1.77D+00
 E= -2900.77688695325     Delta-E=       -0.000039177598 Rises=F Damp=F
 DIIS: error= 7.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77688695325     IErMin= 9 ErrMin= 7.29D-05
 ErrMax= 7.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 9.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.186D-01 0.677D-01 0.239D+00 0.597D-01-0.609D+00
 Coeff-Com: -0.114D+00 0.512D+00 0.862D+00
 Coeff:      0.123D-03-0.186D-01 0.677D-01 0.239D+00 0.597D-01-0.609D+00
 Coeff:     -0.114D+00 0.512D+00 0.862D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.18D-03 DE=-3.92D-05 OVMax= 4.18D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.93D-06    CP:  9.89D-01  1.10D+00  8.94D-01  2.23D+00  3.00D+00
                    CP:  3.00D+00  2.94D+00  2.21D+00  1.39D+00
 E= -2900.77689640488     Delta-E=       -0.000009451631 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77689640488     IErMin=10 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 3.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.184D-01 0.122D-01 0.878D-01 0.153D+00-0.147D+00
 Coeff-Com: -0.229D+00-0.163D+00 0.495D+00 0.809D+00
 Coeff:      0.109D-02-0.184D-01 0.122D-01 0.878D-01 0.153D+00-0.147D+00
 Coeff:     -0.229D+00-0.163D+00 0.495D+00 0.809D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.19D-06 MaxDP=8.32D-04 DE=-9.45D-06 OVMax= 1.59D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  9.89D-01  1.10D+00  8.97D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00  1.60D+00  9.34D-01
 E= -2900.77689792669     Delta-E=       -0.000001521817 Rises=F Damp=F
 DIIS: error= 2.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77689792669     IErMin=11 ErrMin= 2.57D-05
 ErrMax= 2.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.458D-04 0.144D-02-0.783D-02-0.279D-01-0.854D-02 0.637D-01
 Coeff-Com:  0.249D-01-0.126D+00-0.371D-01 0.139D+00 0.978D+00
 Coeff:      0.458D-04 0.144D-02-0.783D-02-0.279D-01-0.854D-02 0.637D-01
 Coeff:      0.249D-01-0.126D+00-0.371D-01 0.139D+00 0.978D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=2.57D-04 DE=-1.52D-06 OVMax= 5.98D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.19D-07    CP:  9.89D-01  1.10D+00  8.96D-01  2.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.75D+00  8.24D-01
                    CP:  1.30D+00
 E= -2900.77689819466     Delta-E=       -0.000000267967 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77689819466     IErMin=12 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03 0.284D-02-0.237D-02-0.150D-01-0.239D-01 0.263D-01
 Coeff-Com:  0.388D-01 0.139D-02-0.679D-01-0.938D-01 0.183D+00 0.950D+00
 Coeff:     -0.152D-03 0.284D-02-0.237D-02-0.150D-01-0.239D-01 0.263D-01
 Coeff:      0.388D-01 0.139D-02-0.679D-01-0.938D-01 0.183D+00 0.950D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=2.20D-04 DE=-2.68D-07 OVMax= 2.78D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.70D-07    CP:  9.89D-01  1.10D+00  8.96D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.77D+00  7.56D-01
                    CP:  1.44D+00  1.27D+00
 E= -2900.77689829341     Delta-E=       -0.000000098749 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77689829341     IErMin=13 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 6.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04-0.443D-03 0.232D-02 0.881D-02 0.370D-02-0.195D-01
 Coeff-Com: -0.606D-02 0.403D-01 0.104D-01-0.814D-01-0.359D+00 0.123D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.111D-04-0.443D-03 0.232D-02 0.881D-02 0.370D-02-0.195D-01
 Coeff:     -0.606D-02 0.403D-01 0.104D-01-0.814D-01-0.359D+00 0.123D+00
 Coeff:      0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.32D-04 DE=-9.87D-08 OVMax= 3.84D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  9.89D-01  1.10D+00  8.98D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.79D+00  6.88D-01
                    CP:  1.56D+00  1.68D+00  1.68D+00
 E= -2900.77689840422     Delta-E=       -0.000000110804 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77689840422     IErMin=14 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 4.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03-0.290D-02 0.274D-02 0.162D-01 0.242D-01-0.305D-01
 Coeff-Com: -0.371D-01-0.180D-02 0.778D-01 0.816D-01-0.184D+00-0.905D+00
 Coeff-Com:  0.790D-01 0.188D+01
 Coeff:      0.147D-03-0.290D-02 0.274D-02 0.162D-01 0.242D-01-0.305D-01
 Coeff:     -0.371D-01-0.180D-02 0.778D-01 0.816D-01-0.184D+00-0.905D+00
 Coeff:      0.790D-01 0.188D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.46D-04 DE=-1.11D-07 OVMax= 6.78D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.39D-07    CP:  9.89D-01  1.09D+00  8.98D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00  1.80D+00  5.86D-01
                    CP:  1.65D+00  2.25D+00  2.85D+00  2.38D+00
 E= -2900.77689854530     Delta-E=       -0.000000141084 Rises=F Damp=F
 DIIS: error= 9.60D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77689854530     IErMin=15 ErrMin= 9.60D-06
 ErrMax= 9.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D-04-0.133D-02-0.127D-03 0.306D-02 0.102D-01-0.152D-02
 Coeff-Com: -0.205D-01-0.219D-01 0.175D-01 0.124D+00 0.162D+00-0.424D+00
 Coeff-Com: -0.818D+00 0.632D+00 0.134D+01
 Coeff:      0.988D-04-0.133D-02-0.127D-03 0.306D-02 0.102D-01-0.152D-02
 Coeff:     -0.205D-01-0.219D-01 0.175D-01 0.124D+00 0.162D+00-0.424D+00
 Coeff:     -0.818D+00 0.632D+00 0.134D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=9.46D-05 DE=-1.41D-07 OVMax= 5.98D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.54D-07    CP:  9.89D-01  1.10D+00  8.98D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00  1.80D+00  5.76D-01
                    CP:  1.65D+00  2.52D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2900.77689861943     Delta-E=       -0.000000074127 Rises=F Damp=F
 DIIS: error= 4.95D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77689861943     IErMin=16 ErrMin= 4.95D-06
 ErrMax= 4.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-04 0.834D-03-0.181D-02-0.747D-02-0.706D-02 0.187D-01
 Coeff-Com:  0.487D-02-0.532D-02-0.442D-01 0.367D-01 0.154D+00 0.276D+00
 Coeff-Com: -0.412D+00-0.682D+00 0.553D+00 0.112D+01
 Coeff:     -0.199D-04 0.834D-03-0.181D-02-0.747D-02-0.706D-02 0.187D-01
 Coeff:      0.487D-02-0.532D-02-0.442D-01 0.367D-01 0.154D+00 0.276D+00
 Coeff:     -0.412D+00-0.682D+00 0.553D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.21D-07 MaxDP=9.34D-05 DE=-7.41D-08 OVMax= 3.97D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  9.89D-01  1.10D+00  8.98D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.80D+00  6.20D-01
                    CP:  1.61D+00  2.61D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.86D+00
 E= -2900.77689864250     Delta-E=       -0.000000023069 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77689864250     IErMin=17 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 7.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-04 0.722D-03-0.968D-03-0.453D-02-0.533D-02 0.100D-01
 Coeff-Com:  0.688D-02 0.357D-02-0.266D-01-0.185D-01 0.119D-01 0.235D+00
 Coeff-Com:  0.648D-01-0.457D+00-0.186D+00 0.500D+00 0.866D+00
 Coeff:     -0.324D-04 0.722D-03-0.968D-03-0.453D-02-0.533D-02 0.100D-01
 Coeff:      0.688D-02 0.357D-02-0.266D-01-0.185D-01 0.119D-01 0.235D+00
 Coeff:      0.648D-01-0.457D+00-0.186D+00 0.500D+00 0.866D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=5.16D-05 DE=-2.31D-08 OVMax= 1.55D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.89D-01  1.10D+00  8.98D-01  2.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.79D+00  6.41D-01
                    CP:  1.60D+00  2.66D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  2.14D+00  1.37D+00
 E= -2900.77689864550     Delta-E=       -0.000000003004 Rises=F Damp=F
 DIIS: error= 6.06D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77689864550     IErMin=18 ErrMin= 6.06D-07
 ErrMax= 6.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-05 0.126D-03-0.459D-04-0.382D-03-0.460D-03 0.820D-04
 Coeff-Com:  0.192D-02 0.147D-02 0.396D-03-0.151D-01-0.253D-01 0.243D-01
 Coeff-Com:  0.985D-01-0.226D-01-0.170D+00-0.379D-01 0.331D+00 0.814D+00
 Coeff:     -0.964D-05 0.126D-03-0.459D-04-0.382D-03-0.460D-03 0.820D-04
 Coeff:      0.192D-02 0.147D-02 0.396D-03-0.151D-01-0.253D-01 0.243D-01
 Coeff:      0.985D-01-0.226D-01-0.170D+00-0.379D-01 0.331D+00 0.814D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.32D-08 MaxDP=7.97D-06 DE=-3.00D-09 OVMax= 3.83D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  9.89D-01  1.10D+00  8.98D-01  2.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.79D+00  6.43D-01
                    CP:  1.60D+00  2.67D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  2.20D+00  1.48D+00  1.22D+00
 E= -2900.77689864583     Delta-E=       -0.000000000330 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77689864583     IErMin=18 ErrMin= 6.06D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 3.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05-0.579D-04 0.145D-03 0.518D-03 0.428D-03-0.151D-02
 Coeff-Com: -0.249D-03-0.137D-03 0.361D-02 0.983D-04-0.241D-02-0.233D-01
 Coeff-Com: -0.811D-03 0.453D-01 0.120D-01-0.607D-01-0.794D-01 0.791D-01
 Coeff-Com:  0.103D+01
 Coeff:      0.127D-05-0.579D-04 0.145D-03 0.518D-03 0.428D-03-0.151D-02
 Coeff:     -0.249D-03-0.137D-03 0.361D-02 0.983D-04-0.241D-02-0.233D-01
 Coeff:     -0.811D-03 0.453D-01 0.120D-01-0.607D-01-0.794D-01 0.791D-01
 Coeff:      0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=4.13D-06 DE=-3.30D-10 OVMax= 1.00D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  9.89D-01  1.10D+00  8.98D-01  2.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.79D+00  6.43D-01
                    CP:  1.60D+00  2.67D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  2.22D+00  1.51D+00  1.27D+00  1.26D+00
 E= -2900.77689864598     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77689864598     IErMin=20 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 7.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-05-0.449D-04 0.266D-04 0.141D-03 0.120D-03-0.528D-04
 Coeff-Com: -0.610D-03-0.460D-03-0.239D-03 0.541D-02 0.880D-02-0.978D-02
 Coeff-Com: -0.344D-01 0.132D-01 0.604D-01 0.752D-03-0.130D+00-0.265D+00
 Coeff-Com:  0.190D+00 0.116D+01
 Coeff:      0.326D-05-0.449D-04 0.266D-04 0.141D-03 0.120D-03-0.528D-04
 Coeff:     -0.610D-03-0.460D-03-0.239D-03 0.541D-02 0.880D-02-0.978D-02
 Coeff:     -0.344D-01 0.132D-01 0.604D-01 0.752D-03-0.130D+00-0.265D+00
 Coeff:      0.190D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=2.17D-06 DE=-1.51D-10 OVMax= 7.47D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77689864613     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77689864613     IErMin=20 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 4.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-04-0.146D-03-0.501D-03-0.328D-03 0.154D-02 0.903D-04
 Coeff-Com: -0.415D-03-0.328D-02 0.144D-02 0.578D-02 0.169D-01-0.108D-01
 Coeff-Com: -0.325D-01 0.725D-02 0.484D-01 0.276D-01-0.134D+00-0.785D+00
 Coeff-Com:  0.261D+00 0.160D+01
 Coeff:      0.421D-04-0.146D-03-0.501D-03-0.328D-03 0.154D-02 0.903D-04
 Coeff:     -0.415D-03-0.328D-02 0.144D-02 0.578D-02 0.169D-01-0.108D-01
 Coeff:     -0.325D-01 0.725D-02 0.484D-01 0.276D-01-0.134D+00-0.785D+00
 Coeff:      0.261D+00 0.160D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=3.34D-06 DE=-1.51D-10 OVMax= 1.25D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  1.00D+00
 E= -2900.77689864618     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77689864618     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 3.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.223D-05 0.717D-04-0.115D-03 0.272D-03-0.961D-04
 Coeff-Com:  0.711D-03-0.325D-02-0.382D-02 0.536D-02 0.162D-01-0.106D-01
 Coeff-Com: -0.316D-01 0.111D-01 0.876D-01 0.143D+00-0.341D+00-0.837D+00
 Coeff-Com:  0.430D+00 0.153D+01
 Coeff:     -0.128D-04 0.223D-05 0.717D-04-0.115D-03 0.272D-03-0.961D-04
 Coeff:      0.711D-03-0.325D-02-0.382D-02 0.536D-02 0.162D-01-0.106D-01
 Coeff:     -0.316D-01 0.111D-01 0.876D-01 0.143D+00-0.341D+00-0.837D+00
 Coeff:      0.430D+00 0.153D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.55D-08 MaxDP=4.89D-06 DE=-4.55D-11 OVMax= 1.40D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  2.04D+00
 E= -2900.77689864629     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77689864629     IErMin=20 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.961D-05-0.801D-05-0.171D-03 0.117D-03 0.153D-03 0.503D-03
 Coeff-Com: -0.680D-03-0.141D-02-0.734D-03 0.577D-02 0.172D-02-0.864D-02
 Coeff-Com: -0.902D-02 0.887D-02 0.573D-01 0.179D+00-0.138D+00-0.449D+00
 Coeff-Com:  0.724D-01 0.128D+01
 Coeff:      0.961D-05-0.801D-05-0.171D-03 0.117D-03 0.153D-03 0.503D-03
 Coeff:     -0.680D-03-0.141D-02-0.734D-03 0.577D-02 0.172D-02-0.864D-02
 Coeff:     -0.902D-02 0.887D-02 0.573D-01 0.179D+00-0.138D+00-0.449D+00
 Coeff:      0.724D-01 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=1.67D-06 DE=-1.16D-10 OVMax= 6.34D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.02D-09    CP:  1.00D+00  2.50D+00  1.24D+00
 E= -2900.77689864630     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 3.82D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77689864630     IErMin=20 ErrMin= 3.82D-08
 ErrMax= 3.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-05 0.868D-05-0.823D-04 0.454D-04-0.535D-04 0.664D-03
 Coeff-Com:  0.181D-03-0.194D-02-0.129D-02 0.440D-02 0.346D-02-0.740D-02
 Coeff-Com: -0.177D-01-0.118D-01 0.143D+00 0.148D+00-0.257D+00-0.331D+00
 Coeff-Com:  0.420D+00 0.908D+00
 Coeff:      0.870D-05 0.868D-05-0.823D-04 0.454D-04-0.535D-04 0.664D-03
 Coeff:      0.181D-03-0.194D-02-0.129D-02 0.440D-02 0.346D-02-0.740D-02
 Coeff:     -0.177D-01-0.118D-01 0.143D+00 0.148D+00-0.257D+00-0.331D+00
 Coeff:      0.420D+00 0.908D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.12D-09 MaxDP=9.58D-07 DE=-7.28D-12 OVMax= 1.88D-06

 Error on total polarization charges =  0.01420
 SCF Done:  E(UBHandHLYP) =  -2900.77689865     A.U. after   24 cycles
            NFock= 24  Conv=0.71D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.896584227975D+03 PE=-1.078658993707D+04 EE= 3.032993830443D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 15:47:20 2021, MaxMem=  4294967296 cpu:      9383.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.70674146D+02


 **** Warning!!: The largest beta MO coefficient is  0.70445165D+02

 Leave Link  801 at Wed May 12 15:47:21 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 15:47:27 2021, MaxMem=  4294967296 cpu:        87.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 15:47:27 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 15:57:25 2021, MaxMem=  4294967296 cpu:      9354.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.95D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.02D+01 6.27D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.75D-01 2.02D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.79D-03 1.01D-02.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 8.35D-05 9.09D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 7.46D-07 6.50D-05.
     96 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 6.86D-09 8.01D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 7.26D-11 5.94D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 6.37D-13 5.74D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 8.48D-15 5.67D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 1.00D-15 2.12D-09.
      2 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 1.36D-15 2.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   760 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 16:50:03 2021, MaxMem=  4294967296 cpu:     50439.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed May 12 16:50:28 2021, MaxMem=  4294967296 cpu:       362.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 16:50:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 16:57:35 2021, MaxMem=  4294967296 cpu:      6659.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.59709934D-01 3.54918642D+00-5.05963772D-01
 Polarizability= 1.97902469D+02 5.98489529D-01 1.75642004D+02
                 6.75537386D+00 2.03562417D+00 1.56757010D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001065192   -0.000030107   -0.000646352
      2        6           0.000042531    0.000719231    0.000471020
      3        6          -0.000095990    0.000129101   -0.000336482
      4        1          -0.000088607   -0.000013586   -0.000292450
      5        1          -0.000038460   -0.000218084    0.000103754
      6        1           0.000024309    0.000165438    0.000200995
      7        7          -0.000102996   -0.001006109   -0.000456396
      8        1           0.000285816   -0.000089154    0.000312338
      9        1           0.000705311    0.000343438   -0.000377025
     10        1          -0.000012231    0.000265988    0.000565470
     11        8           0.000366939    0.000292102    0.000090740
     12        1          -0.000544773   -0.000392490   -0.000131201
     13        8           0.000665791    0.000612667    0.000088575
     14        1           0.000070552    0.000499446   -0.000081211
     15        6           0.000171245   -0.000116339   -0.000144722
     16        8          -0.002091495    0.000050680   -0.000583818
     17        1          -0.000383918   -0.000004619    0.000424484
     18        1           0.000018977   -0.000005414   -0.000265615
     19        1           0.000069602   -0.000161637   -0.000158993
     20        6           0.001005204    0.000120053   -0.000395841
     21        1          -0.001131034    0.000377707    0.000192200
     22        7          -0.000192269   -0.000731431    0.000667760
     23        6           0.000217197    0.000329471    0.000599587
     24        1           0.000354728    0.000137750    0.000033333
     25        8           0.000513831   -0.000270843   -0.000261531
     26        1          -0.000040216    0.000135714   -0.000008201
     27        8          -0.002085586    0.000727286   -0.000743222
     28        1           0.002074023   -0.000868476    0.001294462
     29        1          -0.000110783   -0.000000366   -0.000044001
     30        8           0.000235432   -0.000614515    0.000706547
     31        1          -0.000089376    0.000545464   -0.000398679
     32        1           0.000816864   -0.000224394   -0.000059364
     33       29           0.000148795   -0.000152972   -0.000711986
     34       17           0.000285779   -0.000551001    0.000345824
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002091495 RMS     0.000563070
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 16:57:35 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002163709 RMS     0.000534975
 Search for a local minimum.
 Step number   2 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .53497D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
     Eigenvalues ---   -0.00123  -0.00078   0.00012   0.00045   0.00071
     Eigenvalues ---    0.00089   0.00158   0.00210   0.00235   0.00249
     Eigenvalues ---    0.00308   0.00431   0.00506   0.00711   0.00793
     Eigenvalues ---    0.01084   0.01116   0.01278   0.01334   0.01524
     Eigenvalues ---    0.01647   0.02180   0.02568   0.02915   0.03298
     Eigenvalues ---    0.03444   0.03956   0.04221   0.04318   0.04540
     Eigenvalues ---    0.04657   0.04723   0.04794   0.04843   0.04890
     Eigenvalues ---    0.05190   0.05473   0.05505   0.05753   0.05836
     Eigenvalues ---    0.06349   0.06684   0.07232   0.08333   0.08894
     Eigenvalues ---    0.09217   0.09752   0.11313   0.11607   0.12810
     Eigenvalues ---    0.13135   0.13221   0.14007   0.14268   0.14482
     Eigenvalues ---    0.15156   0.16112   0.16981   0.17059   0.17413
     Eigenvalues ---    0.18074   0.18541   0.20117   0.24112   0.24659
     Eigenvalues ---    0.24966   0.26046   0.30000   0.30492   0.33021
     Eigenvalues ---    0.33627   0.34906   0.35660   0.35804   0.35813
     Eigenvalues ---    0.35876   0.35958   0.36607   0.36657   0.37938
     Eigenvalues ---    0.39687   0.44161   0.44964   0.47396   0.47482
     Eigenvalues ---    0.49817   0.50612   0.53876   0.55334   0.55497
     Eigenvalues ---    0.55700   0.57892   0.58023   0.77671   0.85468
     Eigenvalues ---    0.89055
 Eigenvalue     1 is  -1.23D-03 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D5
   1                    0.25931   0.25110   0.25073   0.24253   0.23937
                          D2        D21       D24       D23       D22
   1                    0.23116  -0.21235  -0.20747  -0.20056  -0.19981
 Eigenvalue     2 is  -7.82D-04 should be greater than     0.000000 Eigenvector:
                          D33       D35       D34       D70       D72
   1                   -0.31401  -0.30128  -0.29917   0.22363   0.21988
                          D71       D64       D58       D66       D48
   1                    0.20789   0.18321   0.16801   0.16703  -0.16686
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.53129624D-03 EMin=-1.23103784D-03
 Quintic linear search produced a step of -0.85646.
 Iteration  1 RMS(Cart)=  0.23507130 RMS(Int)=  0.03580806
 Iteration  2 RMS(Cart)=  0.13953979 RMS(Int)=  0.00425837
 Iteration  3 RMS(Cart)=  0.01246833 RMS(Int)=  0.00114184
 Iteration  4 RMS(Cart)=  0.00007077 RMS(Int)=  0.00114161
 Iteration  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00114161
 ITry= 1 IFail=0 DXMaxC= 1.45D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85938   0.00084  -0.00190  -0.00296  -0.00485   2.85452
    R2        2.46281  -0.00019  -0.00302  -0.00399  -0.00701   2.45581
    R3        2.29038  -0.00058   0.00296   0.00197   0.00493   2.29531
    R4        2.88575   0.00004  -0.00043   0.00281   0.00238   2.88813
    R5        2.77494   0.00028  -0.00260  -0.00024  -0.00283   2.77211
    R6        2.05136   0.00036  -0.00024  -0.00401  -0.00422   2.04715
    R7        2.04868   0.00029   0.00018   0.00100   0.00118   2.04986
    R8        2.04707   0.00021  -0.00007   0.00203   0.00196   2.04903
    R9        2.04696   0.00005  -0.00003  -0.00058  -0.00060   2.04636
   R10        1.92536  -0.00022   0.00062  -0.00092  -0.00001   1.92535
   R11        1.90555  -0.00030  -0.00037   0.00035  -0.00002   1.90553
   R12        3.82278  -0.00051   0.00472  -0.00101   0.00304   3.82582
   R13        3.61261   0.00022  -0.00164   0.07048   0.06948   3.68209
   R14        1.81050  -0.00046   0.00043  -0.00044  -0.00001   1.81049
   R15        2.04923  -0.00039  -0.00139  -0.00034  -0.00173   2.04750
   R16        2.04760   0.00025   0.00043  -0.00026   0.00017   2.04778
   R17        2.04747  -0.00017  -0.00011  -0.00014  -0.00025   2.04722
   R18        2.88704  -0.00034  -0.00054  -0.00198  -0.00252   2.88452
   R19        2.29002  -0.00173  -0.00332  -0.00557  -0.00810   2.28191
   R20        3.77154   0.00046  -0.01807  -0.02432  -0.04205   3.72950
   R21        1.90532  -0.00026   0.00013   0.00055   0.00068   1.90600
   R22        2.86297  -0.00078   0.00166  -0.00427  -0.00253   2.86044
   R23        2.46489  -0.00077   0.00382   0.00297   0.00679   2.47168
   R24        1.92373  -0.00012  -0.00099   0.00055  -0.00045   1.92329
   R25        3.58692   0.00002   0.01531   0.00808   0.02340   3.61032
   R26        2.77611  -0.00094   0.00300  -0.00120   0.00093   2.77703
   R27        3.81866  -0.00018   0.01023   0.00619   0.01574   3.83440
   R28        2.05194   0.00013   0.00021  -0.00187  -0.00166   2.05028
   R29        1.81015  -0.00030  -0.00044   0.00045   0.00000   1.81015
   R30        1.81434  -0.00216   0.00028  -0.00353  -0.00254   1.81180
   R31        1.79984  -0.00008  -0.00008   0.00004  -0.00004   1.79980
   R32        1.80781  -0.00026  -0.00054   0.00020  -0.00034   1.80747
   R33        1.79964  -0.00013  -0.00012  -0.00003  -0.00015   1.79949
   R34        4.34238   0.00033  -0.00103  -0.01227  -0.01330   4.32908
    A1        2.07922  -0.00099   0.00397   0.01376   0.01771   2.09693
    A2        2.12257   0.00130  -0.00291  -0.01718  -0.02010   2.10247
    A3        2.08104  -0.00030  -0.00102   0.00317   0.00213   2.08318
    A4        1.92192  -0.00039   0.00075  -0.02043  -0.01988   1.90204
    A5        1.88288   0.00051  -0.00621  -0.01749  -0.02386   1.85901
    A6        1.88364  -0.00006   0.00019   0.03114   0.03147   1.91510
    A7        1.94532  -0.00007   0.00249   0.00025   0.00227   1.94760
    A8        1.90866   0.00017   0.00047   0.00252   0.00310   1.91176
    A9        1.92032  -0.00016   0.00218   0.00480   0.00711   1.92744
   A10        1.93507   0.00013  -0.00026   0.00468   0.00441   1.93949
   A11        1.90296  -0.00001  -0.00005  -0.00033  -0.00038   1.90258
   A12        1.94421  -0.00036  -0.00041  -0.00250  -0.00290   1.94130
   A13        1.90122   0.00000   0.00015   0.00198   0.00213   1.90334
   A14        1.89544   0.00011   0.00014  -0.00286  -0.00272   1.89272
   A15        1.88380   0.00014   0.00047  -0.00103  -0.00057   1.88324
   A16        1.91429  -0.00023   0.00194  -0.01402  -0.01118   1.90312
   A17        1.91842   0.00051   0.00785   0.01101   0.02013   1.93855
   A18        1.98109  -0.00013   0.00132  -0.01115  -0.01431   1.96678
   A19        1.87575  -0.00024  -0.00186   0.00850   0.00673   1.88249
   A20        1.87659   0.00011  -0.01573   0.00048  -0.01545   1.86114
   A21        1.89440  -0.00004   0.00570   0.00614   0.01393   1.90832
   A22        1.98308  -0.00090  -0.00095   0.00256   0.00161   1.98469
   A23        1.90003   0.00018   0.00117   0.00184   0.00301   1.90304
   A24        1.89878   0.00009   0.00218   0.00109   0.00327   1.90205
   A25        1.93905  -0.00052  -0.00333   0.00101  -0.00232   1.93673
   A26        1.88266  -0.00004  -0.00107   0.00157   0.00050   1.88316
   A27        1.90521  -0.00009  -0.00089   0.00024  -0.00065   1.90456
   A28        1.93692   0.00039   0.00199  -0.00560  -0.00362   1.93330
   A29        2.39116   0.00000   0.04455   0.03450   0.08152   2.47268
   A30        2.12142  -0.00003   0.00575   0.00564   0.00835   2.12977
   A31        2.08506  -0.00050   0.00004   0.00414   0.00568   2.09074
   A32        2.07631   0.00054  -0.00573  -0.00995  -0.01419   2.06212
   A33        2.84464  -0.00088  -0.03036   0.04706   0.01671   2.86135
   A34        1.87274   0.00037  -0.00203  -0.00203  -0.00453   1.86821
   A35        1.92043  -0.00069  -0.00462  -0.00447  -0.00806   1.91237
   A36        1.90169   0.00032  -0.00111  -0.01338  -0.01278   1.88891
   A37        1.91082   0.00077  -0.01165  -0.00348  -0.01482   1.89600
   A38        1.87871  -0.00175   0.00771   0.00008   0.00772   1.88642
   A39        1.97624   0.00093   0.01121   0.02217   0.03079   2.00703
   A40        1.91256   0.00092   0.00389  -0.00789  -0.00424   1.90833
   A41        1.95068  -0.00096   0.00052   0.00274   0.00480   1.95547
   A42        1.90765   0.00007  -0.00166  -0.00273  -0.00495   1.90270
   A43        1.88267  -0.00028   0.00696   0.00936   0.01425   1.89692
   A44        1.88952  -0.00019  -0.00440   0.00254  -0.00054   1.88898
   A45        1.91967   0.00046  -0.00541  -0.00392  -0.00936   1.91030
   A46        1.97952  -0.00008   0.00034  -0.00831  -0.00797   1.97155
   A47        1.67533   0.00008   0.01989   0.01447   0.03656   1.71190
   A48        2.24391   0.00001  -0.00165  -0.00932  -0.01209   2.23182
   A49        1.86242  -0.00053  -0.00105  -0.00461  -0.00405   1.85837
   A50        2.45961   0.00093   0.02173   0.03575   0.05606   2.51567
   A51        1.70781   0.00046  -0.00869  -0.01781  -0.02750   1.68030
   A52        2.30900   0.00005   0.02368  -0.06265  -0.03977   2.26924
   A53        1.87099  -0.00075   0.00041  -0.00516  -0.00608   1.86491
   A54        1.67843  -0.00040  -0.01550  -0.01101  -0.02351   1.65493
   A55        1.65779   0.00213   0.01204  -0.00796   0.00709   1.66488
   A56        3.15160   0.00107   0.01028  -0.07452  -0.06439   3.08721
   A57        3.33622   0.00172  -0.00345  -0.01897  -0.01641   3.31981
   A58        2.87809   0.00019  -0.00447  -0.12212  -0.12805   2.75004
   A59        3.13117   0.00046  -0.01143   0.01254  -0.00042   3.13074
    D1       -1.29379   0.00003  -0.00223  -0.21532  -0.21734  -1.51114
    D2        2.86287   0.00003  -0.00183  -0.19217  -0.19426   2.66862
    D3        0.78852  -0.00002  -0.00112  -0.20531  -0.20642   0.58210
    D4        1.81881   0.00009  -0.00076  -0.22568  -0.22620   1.59261
    D5       -0.30771   0.00010  -0.00035  -0.20253  -0.20311  -0.51082
    D6       -2.38206   0.00004   0.00035  -0.21567  -0.21528  -2.59734
    D7       -0.07752   0.00011  -0.00183  -0.03866  -0.04053  -0.11806
    D8        3.09236   0.00003  -0.00323  -0.02820  -0.03140   3.06096
    D9       -1.10981  -0.00008  -0.00226   0.07711   0.07484  -1.03496
   D10        3.08033  -0.00015  -0.00225   0.07198   0.06972  -3.13313
   D11        1.00320  -0.00010  -0.00255   0.07499   0.07243   1.07563
   D12        0.97920   0.00025  -0.00794   0.04184   0.03390   1.01310
   D13       -1.11384   0.00019  -0.00793   0.03670   0.02877  -1.08507
   D14        3.09221   0.00024  -0.00823   0.03971   0.03148   3.12369
   D15        3.10637   0.00012  -0.00323   0.04976   0.04655  -3.13026
   D16        1.01333   0.00005  -0.00322   0.04463   0.04142   1.05475
   D17       -1.06380   0.00010  -0.00351   0.04764   0.04413  -1.01967
   D18       -1.65363   0.00007  -0.00303   0.13229   0.13027  -1.52336
   D19        2.57087   0.00019  -0.00666   0.12375   0.11679   2.68766
   D20        0.44568  -0.00004  -0.02087   0.11546   0.09393   0.53961
   D21        2.51758   0.00025  -0.00143   0.16882   0.16837   2.68595
   D22        0.45889   0.00038  -0.00506   0.16028   0.15489   0.61379
   D23       -1.66630   0.00014  -0.01926   0.15199   0.13203  -1.53426
   D24        0.39717   0.00020  -0.00519   0.16218   0.15796   0.55514
   D25       -1.66151   0.00033  -0.00882   0.15364   0.14448  -1.51703
   D26        2.49648   0.00009  -0.02303   0.14535   0.12162   2.61810
   D27        1.97376  -0.00097  -0.02805  -0.13711  -0.16081   1.81296
   D28        0.00275  -0.00033  -0.04240  -0.11233  -0.15222  -0.14947
   D29       -2.14239  -0.00039  -0.01296  -0.11725  -0.12907  -2.27146
   D30        2.16978   0.00026  -0.02730  -0.09247  -0.12048   2.04929
   D31       -0.10713  -0.00088  -0.02183  -0.07947  -0.09951  -0.20664
   D32       -2.07814  -0.00023  -0.03618  -0.05469  -0.09092  -2.16906
   D33        1.98524   0.00088   0.22029   0.25162   0.47239   2.45764
   D34       -2.17742   0.00058   0.21261   0.22715   0.43931  -1.73811
   D35       -0.15328   0.00034   0.20505   0.24054   0.44610   0.29282
   D36       -1.09733   0.00019  -0.00729   0.00202  -0.00428  -1.10161
   D37        0.98867  -0.00016   0.00437   0.01025   0.01383   1.00250
   D38        3.11785  -0.00017  -0.00326   0.00522   0.00176   3.11962
   D39        3.09037   0.00035  -0.00609  -0.00104  -0.00615   3.08423
   D40       -1.10682   0.00000   0.00557   0.00718   0.01196  -1.09485
   D41        1.02237  -0.00001  -0.00206   0.00216  -0.00010   1.02227
   D42        1.01766   0.00021  -0.00543   0.00027  -0.00417   1.01349
   D43        3.10366  -0.00014   0.00623   0.00850   0.01394   3.11760
   D44       -1.05034  -0.00014  -0.00140   0.00347   0.00187  -1.04847
   D45       -3.11086  -0.00018   0.04287   0.09585   0.14045  -2.97040
   D46       -0.00002   0.00011   0.04505   0.08918   0.13469   0.13468
   D47        2.81883   0.00160   0.00145   0.05556   0.05437   2.87320
   D48        1.80340  -0.00024   0.02233  -0.04524  -0.02399   1.77941
   D49       -0.32388   0.00054   0.01494  -0.04964  -0.03619  -0.36007
   D50       -2.40057   0.00026   0.01996  -0.05158  -0.03269  -2.43326
   D51       -1.30759  -0.00052   0.02008  -0.03885  -0.01866  -1.32625
   D52        2.84832   0.00027   0.01269  -0.04324  -0.03086   2.81746
   D53        0.77162  -0.00001   0.01771  -0.04519  -0.02736   0.74426
   D54        3.10886  -0.00033   0.00016  -0.02551  -0.02473   3.08413
   D55       -0.06269  -0.00005   0.00247  -0.03173  -0.02988  -0.09257
   D56       -3.11053   0.00023  -0.05703  -0.14860  -0.20577   2.96689
   D57        1.08890   0.00041  -0.04402  -0.14014  -0.18559   0.90331
   D58       -1.06610  -0.00010  -0.05543  -0.16524  -0.21910  -1.28520
   D59        1.27675   0.00002   0.03732  -0.14151  -0.10504   1.17171
   D60       -2.87822  -0.00057   0.04529  -0.21576  -0.16963  -3.04785
   D61        0.54878  -0.00020  -0.02063  -0.05124  -0.07214   0.47664
   D62        2.65231   0.00018  -0.01087  -0.05322  -0.06496   2.58735
   D63       -1.57349   0.00004  -0.01515  -0.04691  -0.06261  -1.63610
   D64        2.60290   0.00030  -0.03256  -0.05843  -0.09085   2.51206
   D65       -1.57674   0.00068  -0.02281  -0.06041  -0.08367  -1.66041
   D66        0.48064   0.00054  -0.02708  -0.05409  -0.08132   0.39932
   D67       -1.58395  -0.00077  -0.02363  -0.04617  -0.07116  -1.65511
   D68        0.51959  -0.00039  -0.01387  -0.04815  -0.06398   0.45561
   D69        2.57697  -0.00053  -0.01815  -0.04184  -0.06163   2.51534
   D70       -0.31033   0.00011  -0.17489   0.02672  -0.14805  -0.45838
   D71       -2.33583   0.00045  -0.17607   0.03605  -0.14016  -2.47598
   D72        1.83281   0.00011  -0.17395   0.02637  -0.14684   1.68597
   D73        0.18742   0.00012  -0.00534  -0.00514  -0.00963   0.17779
   D74        2.51417  -0.00005   0.00275  -0.01023  -0.00594   2.50822
   D75        2.42464  -0.00008   0.02294  -0.08865  -0.06544   2.35920
         Item               Value     Threshold  Converged?
 Maximum Force            0.002164     0.000450     NO 
 RMS     Force            0.000535     0.000300     NO 
 Maximum Displacement     1.447034     0.001800     NO 
 RMS     Displacement     0.357988     0.001200     NO 
 Predicted change in Energy=-1.452237D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 16:57:36 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.223674    1.133386    0.141790
      2          6           0        2.839138   -0.201978    0.487864
      3          6           0        3.686794   -0.679061   -0.690981
      4          1           0        3.086421   -0.779663   -1.588803
      5          1           0        4.121928   -1.641643   -0.446433
      6          1           0        4.496691    0.009961   -0.895814
      7          7           0        1.724946   -1.117435    0.756965
      8          1           0        3.465030   -0.099536    1.366106
      9          1           0        1.462051   -1.041597    1.738388
     10          1           0        1.991139   -2.074008    0.581163
     11          8           0        2.881411    2.232136    0.363098
     12          1           0        3.701742    2.100693    0.840248
     13          8           0        1.128667    1.189838   -0.380791
     14          1           0       -3.259849   -1.571423   -0.067708
     15          6           0       -3.699994   -0.649507   -0.428670
     16          8           0       -1.104397    0.348084    1.324649
     17          1           0       -1.798274   -0.542594   -2.026463
     18          1           0       -4.093465   -0.812135   -1.425165
     19          1           0       -4.527432   -0.378132    0.215796
     20          6           0       -2.168417    0.755554    0.924682
     21          1           0       -1.193154    0.953622   -1.802981
     22          7           0       -1.510584    0.116377   -1.319148
     23          6           0       -2.662261    0.468851   -0.477154
     24          1           0       -3.742262    1.750985    1.296106
     25          8           0       -2.948059    1.433092    1.727084
     26          1           0       -3.129957    1.368622   -0.862916
     27          8           0        0.725616   -0.260801    3.364606
     28          1           0       -0.033053    0.175520    2.973102
     29          1           0        1.133458    0.375146    3.944540
     30          8           0       -0.600292    2.722380   -2.215309
     31          1           0        0.245528    2.654681   -1.773904
     32          1           0       -0.439176    3.133035   -3.059221
     33         29           0        0.070755   -0.672692   -0.322206
     34         17           0       -0.481660   -2.856953   -0.736746
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.510549   0.000000
     3  C    2.473700   1.528334   0.000000
     4  H    2.720117   2.169657   1.084737   0.000000
     5  H    3.413233   2.142684   1.084301   1.766436   0.000000
     6  H    2.739582   2.169554   1.082886   1.758580   1.752195
     7  N    2.386077   1.466935   2.477411   2.733191   2.732853
     8  H    2.135418   1.083303   2.148636   3.055717   2.468786
     9  H    2.803523   2.040866   3.314022   3.711790   3.494058
    10  H    3.245688   2.057256   2.537612   2.753856   2.404819
    11  O    1.299556   2.437676   3.199186   3.594840   4.147335
    12  H    1.899530   2.484060   3.173628   3.817769   3.979596
    13  O    1.214627   2.370111   3.183240   3.028370   4.120826
    14  H    6.117917   6.275482   7.031403   6.573869   7.391820
    15  C    6.212405   6.618199   7.391503   6.886092   7.884612
    16  O    3.618275   4.068690   5.298424   5.227137   5.866022
    17  H    4.866857   5.286156   5.646956   4.909989   6.225207
    18  H    6.793133   7.217545   7.815956   7.181824   8.314968
    19  H    6.918641   7.373696   8.269602   7.835085   8.766210
    20  C    4.477292   5.116960   6.241152   6.023937   6.869858
    21  H    3.935628   4.779410   5.264608   4.622219   6.068420
    22  N    4.136826   4.720881   5.295286   4.691274   5.964684
    23  C    4.969614   5.625537   6.455535   5.986810   7.104953
    24  H    6.107886   6.912463   8.065018   7.833121   8.740243
    25  O    5.417547   6.140095   7.370855   7.232312   8.010175
    26  H    5.452168   6.318345   7.119737   6.617053   7.862887
    27  O    3.817653   3.570165   5.038978   5.511703   5.288258
    28  H    3.745218   3.816856   5.290848   5.608428   5.679715
    29  H    4.027953   3.897566   5.396196   5.980429   5.681464
    30  O    4.006945   5.262005   5.680888   5.123345   6.668807
    31  H    3.145994   4.472460   4.912114   4.460902   5.936923
    32  H    4.619073   5.869537   6.096250   5.468195   7.101259
    33  Cu   2.848205   2.922624   3.634801   3.272606   4.167290
    34  Cl   4.900352   4.424506   4.703330   4.215724   4.770145
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.418373   0.000000
     8  H    2.488493   2.105959   0.000000
     9  H    4.153773   1.018850   2.244548   0.000000
    10  H    3.578014   1.008363   2.585929   1.638589   0.000000
    11  O    3.021928   3.565412   2.604483   3.824046   4.402614
    12  H    2.831433   3.777699   2.274548   3.961925   4.519006
    13  O    3.605682   2.640747   3.189472   3.095378   3.510256
    14  H    7.959300   5.072906   7.031805   5.083212   5.314743
    15  C    8.236429   5.572670   7.406839   5.612182   5.952979
    16  O    6.034647   3.236540   4.591486   2.947719   4.000205
    17  H    6.419523   4.526697   6.277595   5.005280   4.848153
    18  H    8.645626   6.221640   8.088872   6.397225   6.529937
    19  H    9.100609   6.319150   8.079621   6.215495   6.745461
    20  C    6.949373   4.323712   5.715047   4.131848   5.042452
    21  H    5.838475   4.399762   5.731574   4.855132   4.999040
    22  N    6.023113   4.037473   5.658087   4.418822   4.546540
    23  C    7.185851   4.825654   6.423735   4.919353   5.407430
    24  H    8.701496   6.197489   7.441397   5.922753   6.929184
    25  O    8.020549   5.411404   6.603558   5.057004   6.165109
    26  H    7.746793   5.689866   7.114625   5.801937   6.337404
    27  O    5.696095   2.921005   3.394760   1.948477   3.554830
    28  H    5.959405   3.110234   3.859362   2.289373   3.857343
    29  H    5.905397   3.569074   3.508543   2.642393   4.248091
    30  O    5.922629   5.383802   6.108731   5.835453   6.127080
    31  H    5.083106   4.777324   5.273572   5.242002   5.563631
    32  H    6.228700   6.108452   6.728734   6.637715   6.802361
    33  Cu   4.514859   2.024538   3.834059   2.513532   2.543155
    34  Cl   5.747041   3.182169   5.253731   3.633155   2.909402
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958068   0.000000
    13  O    2.170684   2.990203   0.000000
    14  H    7.236555   7.922915   5.194387   0.000000
    15  C    7.228115   7.997465   5.167344   1.083490   0.000000
    16  O    4.512305   5.138605   2.933198   3.204549   3.287314
    17  H    5.942102   6.742046   3.778431   2.651681   2.486143
    18  H    7.817568   8.624496   5.689400   1.764688   1.083637
    19  H    7.856599   8.617066   5.899652   1.763827   1.083344
    20  C    5.291166   6.022898   3.572622   2.755155   2.480218
    21  H    4.788379   5.680004   2.732997   3.695707   3.277651
    22  N    5.157131   5.980706   2.999746   2.733990   2.484561
    23  C    5.877712   6.700672   3.860084   2.165058   1.526422
    24  H    6.706344   7.466144   5.181971   3.623687   2.956181
    25  O    6.040004   6.741812   4.595869   3.513631   3.090292
    26  H    6.195588   7.078758   4.289555   3.048458   2.141578
    27  O    4.457716   4.561399   4.036682   5.420557   5.841751
    28  H    4.419943   4.712118   3.691481   4.765558   5.069435
    29  H    4.396644   4.382947   4.401390   6.260065   6.598268
    30  O    4.360135   5.313232   2.950160   5.488368   4.916284
    31  H    3.419531   4.368765   2.206006   5.749672   5.319253
    32  H    4.852852   5.780899   3.661711   6.247982   5.644497
    33  Cu   4.099689   4.714556   2.142808   3.459105   3.772322
    34  Cl   6.198283   6.675778   4.369939   3.133454   3.914767
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.536201   0.000000
    18  H    4.223992   2.387910   0.000000
    19  H    3.670710   3.535968   1.751982   0.000000
    20  C    1.207536   3.245219   3.418368   2.711588   0.000000
    21  H    3.186945   1.629349   3.416496   4.119033   2.903534
    22  N    2.684835   1.008614   2.746753   3.420814   2.424059
    23  C    2.384957   2.042022   2.141961   2.162503   1.513679
    24  H    2.987855   4.480966   3.754764   2.513305   1.898902
    25  O    2.176761   4.394822   4.036047   2.838828   1.307957
    26  H    3.151163   2.603837   2.449526   2.483487   2.120358
    27  O    2.807332   5.959282   6.816848   6.125625   3.919392
    28  H    1.973564   5.350452   6.066891   5.301764   3.015335
    29  H    3.445658   6.714922   7.587101   6.820310   4.490727
    30  O    4.292168   3.482942   5.031837   5.562901   4.023303
    31  H    4.091908   3.803089   5.564827   5.994831   4.088542
    32  H    5.236104   4.052652   5.620350   6.306177   4.951179
    33  Cu   2.266075   2.532723   4.310069   4.638915   2.934026
    34  Cl   3.861270   2.958564   4.207177   4.839438   4.319223
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017759   0.000000
    23  C    2.037424   1.469542   0.000000
    24  H    4.091220   3.806821   2.440230   0.000000
    25  O    3.971265   3.616574   2.422830   0.957891   0.000000
    26  H    2.192522   2.097292   1.084960   2.276510   2.597180
    27  O    5.644507   5.203884   5.173898   5.318637   4.364246
    28  H    4.976168   4.539825   4.347763   4.364932   3.410471
    29  H    6.227500   5.896128   5.828177   5.716623   4.763942
    30  O    1.910499   2.902238   3.514440   4.810989   4.766208
    31  H    2.228061   3.119890   3.861949   5.113130   4.893689
    32  H    2.626112   3.643623   4.325165   5.638201   5.665070
    33  Cu   2.536741   2.029078   2.965891   4.799192   4.212738
    34  Cl   4.020393   3.199776   3.985396   5.999759   5.527935
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.949151   0.000000
    28  H    5.072410   0.958765   0.000000
    29  H    6.501948   0.952412   1.531108   0.000000
    30  O    3.171881   6.464739   5.807570   6.816094   0.000000
    31  H    3.725284   5.927461   5.362640   6.219750   0.956470
    32  H    3.895794   7.358016   6.730583   7.689719   0.952251
    33  Cu   3.834565   3.767105   3.404305   4.520224   3.944700
    34  Cl   4.988475   5.001860   4.812494   5.913502   5.773143
                   31         32         33         34
    31  H    0.000000
    32  H    1.532867   0.000000
    33  Cu   3.634471   4.715383   0.000000
    34  Cl   5.655316   6.424612   2.290851   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.37D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.245194    1.138502   -0.094594
      2          6           0        2.867226   -0.187602    0.274572
      3          6           0        3.632648   -0.730559   -0.931716
      4          1           0        2.975069   -0.864609   -1.783934
      5          1           0        4.072221   -1.686578   -0.669968
      6          1           0        4.435107   -0.062948   -1.219810
      7          7           0        1.762803   -1.074231    0.656722
      8          1           0        3.549039   -0.052974    1.105567
      9          1           0        1.564009   -0.949226    1.648140
     10          1           0        2.006983   -2.041497    0.509855
     11          8           0        2.927429    2.237265    0.032377
     12          1           0        3.775134    2.116964    0.462281
     13          8           0        1.119686    1.185541   -0.548838
     14          1           0       -3.269077   -1.497916    0.171908
     15          6           0       -3.721525   -0.587862   -0.203650
     16          8           0       -1.008652    0.454651    1.332552
     17          1           0       -1.924802   -0.581412   -1.921977
     18          1           0       -4.179608   -0.791285   -1.164405
     19          1           0       -4.503128   -0.275511    0.478383
     20          6           0       -2.091651    0.857577    0.981972
     21          1           0       -1.290690    0.915170   -1.808307
     22          7           0       -1.585464    0.105761   -1.266275
     23          6           0       -2.677131    0.512739   -0.370627
     24          1           0       -3.627814    1.890632    1.404855
     25          8           0       -2.811125    1.582309    1.799205
     26          1           0       -3.158895    1.399896   -0.768114
     27          8           0        0.941416   -0.083619    3.278989
     28          1           0        0.163975    0.344343    2.916135
     29          1           0        1.392264    0.572988    3.801187
     30          8           0       -0.706544    2.654559   -2.340572
     31          1           0        0.164992    2.595915   -1.950931
     32          1           0       -0.595328    3.023264   -3.211474
     33         29           0        0.047853   -0.657611   -0.335311
     34         17           0       -0.553225   -2.851038   -0.610233
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4431874      0.3028590      0.2720600
 Leave Link  202 at Wed May 12 16:57:36 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1963.0567302132 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2604
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     167
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    341.513 Ang**2
 GePol: Cavity volume                                =    359.262 Ang**3
 Leave Link  301 at Wed May 12 16:57:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  8.32D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   531   531   531   531   531 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 16:57:41 2021, MaxMem=  4294967296 cpu:        61.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 16:57:41 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999264    0.028298   -0.025257    0.005682 Ang=   4.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991118   -0.127465   -0.026822    0.026798 Ang= -15.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.44D-01
 Max alpha theta=  2.516 degrees.
 Max  beta theta=  8.125 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Wed May 12 16:57:46 2021, MaxMem=  4294967296 cpu:        70.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20342448.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2596.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.21D-15 for   2056   1134.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2596.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-09 for   2271   2259.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.22D-15 for    634.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.19D-15 for   1219    303.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    311.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.25D-16 for   2530    793.
 E= -2900.52727515458    
 DIIS: error= 9.25D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.52727515458     IErMin= 1 ErrMin= 9.25D-03
 ErrMax= 9.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-01 BMatP= 6.52D-01
 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.25D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   300.690 Goal=   None    Shift=    0.000
 Gap=   324.306 Goal=   None    Shift=    0.000
 GapD=  300.690 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.63D-03 MaxDP=6.14D-01              OVMax= 8.20D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.31D-03    CP:  9.13D-01
 E= -2900.76491956558     Delta-E=       -0.237644411000 Rises=F Damp=F
 DIIS: error= 1.94D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.76491956558     IErMin= 2 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 6.52D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
 Coeff-Com: -0.984D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.965D-01 0.110D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.24D-04 MaxDP=2.08D-01 DE=-2.38D-01 OVMax= 2.58D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.81D-04    CP:  8.85D-01  1.04D+00
 E= -2900.77332281772     Delta-E=       -0.008403252140 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77332281772     IErMin= 3 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-02 BMatP= 2.10D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com: -0.638D-01 0.493D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.629D-01 0.486D+00 0.577D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.94D-04 MaxDP=7.18D-02 DE=-8.40D-03 OVMax= 8.72D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  8.94D-01  1.05D+00  8.89D-01
 E= -2900.77518662593     Delta-E=       -0.001863808211 Rises=F Damp=F
 DIIS: error= 5.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77518662593     IErMin= 4 ErrMin= 5.05D-04
 ErrMax= 5.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.10D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
 Coeff-Com: -0.857D-02 0.101D-01 0.262D+00 0.736D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.853D-02 0.101D-01 0.261D+00 0.738D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.99D-05 MaxDP=6.71D-03 DE=-1.86D-03 OVMax= 5.84D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.18D-05    CP:  8.93D-01  1.05D+00  9.30D-01  1.04D+00
 E= -2900.77548300886     Delta-E=       -0.000296382930 Rises=F Damp=F
 DIIS: error= 3.16D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77548300886     IErMin= 5 ErrMin= 3.16D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 1.58D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
 Coeff-Com:  0.282D-02-0.523D-01 0.793D-01 0.391D+00 0.580D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.281D-02-0.522D-01 0.790D-01 0.389D+00 0.581D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.66D-05 MaxDP=7.73D-03 DE=-2.96D-04 OVMax= 2.13D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  8.93D-01  1.05D+00  9.49D-01  9.89D-01  9.85D-01
 E= -2900.77554648500     Delta-E=       -0.000063476139 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77554648500     IErMin= 6 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 3.00D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
 Coeff-Com:  0.220D-02-0.220D-01-0.879D-02 0.374D-01 0.257D+00 0.735D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.220D-02-0.220D-01-0.877D-02 0.373D-01 0.256D+00 0.735D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=3.39D-03 DE=-6.35D-05 OVMax= 2.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  8.93D-01  1.05D+00  9.59D-01  9.81D-01  1.03D+00
                    CP:  1.11D+00
 E= -2900.77557747492     Delta-E=       -0.000030989928 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77557747492     IErMin= 7 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 4.96D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
 Coeff-Com:  0.223D-03 0.428D-02-0.253D-01-0.881D-01-0.504D-01 0.344D+00
 Coeff-Com:  0.816D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.222D-03 0.427D-02-0.252D-01-0.879D-01-0.503D-01 0.343D+00
 Coeff:      0.816D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.18D-03 DE=-3.10D-05 OVMax= 2.25D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.29D-06    CP:  8.93D-01  1.05D+00  9.57D-01  9.94D-01  1.15D+00
                    CP:  1.20D+00  1.27D+00
 E= -2900.77560430694     Delta-E=       -0.000026832011 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77560430694     IErMin= 8 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 2.19D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.771D-03 0.107D-01-0.422D-02-0.422D-01-0.124D+00-0.192D+00
 Coeff-Com:  0.198D+00 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.770D-03 0.106D-01-0.421D-02-0.421D-01-0.124D+00-0.191D+00
 Coeff:      0.197D+00 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.33D-03 DE=-2.68D-05 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  8.93D-01  1.05D+00  9.55D-01  9.98D-01  1.22D+00
                    CP:  1.31D+00  1.67D+00  1.98D+00
 E= -2900.77563377731     Delta-E=       -0.000029470375 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77563377731     IErMin= 9 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 1.28D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.628D-03 0.429D-03 0.234D-01 0.673D-01 0.967D-02-0.410D+00
 Coeff-Com: -0.707D+00 0.320D+00 0.170D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.627D-03 0.428D-03 0.234D-01 0.672D-01 0.965D-02-0.409D+00
 Coeff:     -0.706D+00 0.320D+00 0.170D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=2.44D-03 DE=-2.95D-05 OVMax= 6.34D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.13D-06    CP:  8.93D-01  1.05D+00  9.53D-01  9.98D-01  1.31D+00
                    CP:  1.42D+00  2.33D+00  3.00D+00  2.66D+00
 E= -2900.77567374992     Delta-E=       -0.000039972614 Rises=F Damp=F
 DIIS: error= 9.32D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77567374992     IErMin=10 ErrMin= 9.32D-05
 ErrMax= 9.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 8.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-03-0.130D-01 0.102D-01 0.663D-01 0.149D+00 0.876D-01
 Coeff-Com: -0.406D+00-0.115D+01 0.483D+00 0.177D+01
 Coeff:      0.790D-03-0.130D-01 0.102D-01 0.663D-01 0.149D+00 0.876D-01
 Coeff:     -0.406D+00-0.115D+01 0.483D+00 0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=3.21D-03 DE=-4.00D-05 OVMax= 9.13D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  8.93D-01  1.05D+00  9.52D-01  1.01D+00  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77569863826     Delta-E=       -0.000024888340 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77569863826     IErMin=11 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 3.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-03-0.313D-02-0.136D-02 0.703D-02 0.280D-01 0.901D-01
 Coeff-Com: -0.109D-01-0.272D+00-0.185D+00 0.432D+00 0.915D+00
 Coeff:      0.271D-03-0.313D-02-0.136D-02 0.703D-02 0.280D-01 0.901D-01
 Coeff:     -0.109D-01-0.272D+00-0.185D+00 0.432D+00 0.915D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.48D-06 MaxDP=5.50D-04 DE=-2.49D-05 OVMax= 1.60D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.22D-06    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.43D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.19D+00
 E= -2900.77569968512     Delta-E=       -0.000001046859 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77569968512     IErMin=12 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 4.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-04 0.126D-02-0.165D-02-0.886D-02-0.135D-01-0.634D-04
 Coeff-Com:  0.672D-01 0.107D+00-0.118D+00-0.174D+00 0.238D+00 0.903D+00
 Coeff:     -0.543D-04 0.126D-02-0.165D-02-0.886D-02-0.135D-01-0.634D-04
 Coeff:      0.672D-01 0.107D+00-0.118D+00-0.174D+00 0.238D+00 0.903D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.15D-04 DE=-1.05D-06 OVMax= 3.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.43D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  1.20D+00
 E= -2900.77569983111     Delta-E=       -0.000000145988 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77569983111     IErMin=13 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-04 0.682D-03 0.365D-04-0.314D-02-0.475D-02-0.186D-01
 Coeff-Com:  0.205D-01 0.539D-01 0.799D-02-0.103D+00-0.704D-01 0.279D+00
 Coeff-Com:  0.837D+00
 Coeff:     -0.486D-04 0.682D-03 0.365D-04-0.314D-02-0.475D-02-0.186D-01
 Coeff:      0.205D-01 0.539D-01 0.799D-02-0.103D+00-0.704D-01 0.279D+00
 Coeff:      0.837D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.92D-07 MaxDP=1.35D-04 DE=-1.46D-07 OVMax= 1.18D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.43D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.25D+00  1.33D+00
 E= -2900.77569989562     Delta-E=       -0.000000064512 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77569989562     IErMin=14 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 5.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.956D-05-0.296D-03 0.477D-03 0.224D-02 0.308D-02-0.695D-03
 Coeff-Com: -0.188D-01-0.240D-01 0.330D-01 0.388D-01-0.658D-01-0.246D+00
 Coeff-Com:  0.106D+00 0.117D+01
 Coeff:      0.956D-05-0.296D-03 0.477D-03 0.224D-02 0.308D-02-0.695D-03
 Coeff:     -0.188D-01-0.240D-01 0.330D-01 0.388D-01-0.658D-01-0.246D+00
 Coeff:      0.106D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.90D-07 MaxDP=6.47D-05 DE=-6.45D-08 OVMax= 1.54D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  1.29D+00  1.53D+00  1.63D+00
 E= -2900.77569996326     Delta-E=       -0.000000067636 Rises=F Damp=F
 DIIS: error= 8.45D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77569996326     IErMin=15 ErrMin= 8.45D-06
 ErrMax= 8.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-04-0.518D-03 0.101D-04 0.280D-02 0.303D-02 0.155D-01
 Coeff-Com: -0.214D-01-0.385D-01-0.615D-03 0.826D-01 0.299D-01-0.325D+00
 Coeff-Com: -0.679D+00 0.428D+00 0.150D+01
 Coeff:      0.347D-04-0.518D-03 0.101D-04 0.280D-02 0.303D-02 0.155D-01
 Coeff:     -0.214D-01-0.385D-01-0.615D-03 0.826D-01 0.299D-01-0.325D+00
 Coeff:     -0.679D+00 0.428D+00 0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.63D-07 MaxDP=8.72D-05 DE=-6.76D-08 OVMax= 2.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.36D-07    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.33D+00  1.84D+00  2.45D+00  2.51D+00
 E= -2900.77570005241     Delta-E=       -0.000000089149 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77570005241     IErMin=16 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-05 0.934D-04-0.455D-03-0.102D-02-0.118D-02 0.658D-02
 Coeff-Com:  0.883D-02 0.389D-02-0.270D-01 0.189D-02 0.586D-01 0.463D-01
 Coeff-Com: -0.435D+00-0.100D+01 0.817D+00 0.152D+01
 Coeff:      0.161D-05 0.934D-04-0.455D-03-0.102D-02-0.118D-02 0.658D-02
 Coeff:      0.883D-02 0.389D-02-0.270D-01 0.189D-02 0.586D-01 0.463D-01
 Coeff:     -0.435D+00-0.100D+01 0.817D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.26D-04 DE=-8.91D-08 OVMax= 3.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.38D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00
 E= -2900.77570012147     Delta-E=       -0.000000069062 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77570012147     IErMin=17 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.205D-03-0.196D-03-0.133D-02-0.144D-02-0.214D-02
 Coeff-Com:  0.973D-02 0.127D-01-0.863D-02-0.258D-01 0.100D-01 0.135D+00
 Coeff-Com:  0.873D-01-0.543D+00-0.206D+00 0.579D+00 0.955D+00
 Coeff:     -0.108D-04 0.205D-03-0.196D-03-0.133D-02-0.144D-02-0.214D-02
 Coeff:      0.973D-02 0.127D-01-0.863D-02-0.258D-01 0.100D-01 0.135D+00
 Coeff:      0.873D-01-0.543D+00-0.206D+00 0.579D+00 0.955D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.41D-07 MaxDP=4.73D-05 DE=-6.91D-08 OVMax= 1.53D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  8.93D-01  1.05D+00  9.51D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.40D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.48D+00
 E= -2900.77570012988     Delta-E=       -0.000000008409 Rises=F Damp=F
 DIIS: error= 9.06D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77570012988     IErMin=18 ErrMin= 9.06D-07
 ErrMax= 9.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-10 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-05 0.423D-04-0.290D-05-0.188D-03-0.544D-03-0.854D-03
 Coeff-Com:  0.205D-03 0.381D-02 0.228D-02-0.906D-02-0.893D-02 0.443D-01
 Coeff-Com:  0.137D+00 0.377D-01-0.252D+00-0.156D+00 0.240D+00 0.962D+00
 Coeff:     -0.276D-05 0.423D-04-0.290D-05-0.188D-03-0.544D-03-0.854D-03
 Coeff:      0.205D-03 0.381D-02 0.228D-02-0.906D-02-0.893D-02 0.443D-01
 Coeff:      0.137D+00 0.377D-01-0.252D+00-0.156D+00 0.240D+00 0.962D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=2.82D-05 DE=-8.41D-09 OVMax= 4.46D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.96D-08    CP:  8.93D-01  1.05D+00  9.50D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.41D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.60D+00  1.20D+00
 E= -2900.77570013071     Delta-E=       -0.000000000833 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77570013071     IErMin=19 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 8.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.238D-04 0.201D-04 0.213D-03 0.348D-04 0.621D-03
 Coeff-Com: -0.191D-02-0.117D-02 0.142D-02 0.331D-02-0.340D-02-0.195D-01
 Coeff-Com: -0.917D-02 0.780D-01 0.379D-01-0.784D-01-0.192D+00-0.829D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.104D-05-0.238D-04 0.201D-04 0.213D-03 0.348D-04 0.621D-03
 Coeff:     -0.191D-02-0.117D-02 0.142D-02 0.331D-02-0.340D-02-0.195D-01
 Coeff:     -0.917D-02 0.780D-01 0.379D-01-0.784D-01-0.192D+00-0.829D-01
 Coeff:      0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.15D-08 MaxDP=1.41D-05 DE=-8.33D-10 OVMax= 2.02D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  8.93D-01  1.05D+00  9.50D-01  1.01D+00  1.44D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.41D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.62D+00  1.36D+00  1.56D+00
 E= -2900.77570013098     Delta-E=       -0.000000000268 Rises=F Damp=F
 DIIS: error= 5.15D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77570013098     IErMin=20 ErrMin= 5.15D-07
 ErrMax= 5.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 1.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-06-0.117D-04 0.693D-05 0.835D-04 0.112D-03 0.226D-03
 Coeff-Com: -0.461D-03-0.833D-03-0.383D-05 0.242D-02 0.623D-04-0.149D-01
 Coeff-Com: -0.307D-01 0.918D-02 0.658D-01 0.188D-01-0.107D+00-0.251D+00
 Coeff-Com:  0.400D+00 0.909D+00
 Coeff:      0.590D-06-0.117D-04 0.693D-05 0.835D-04 0.112D-03 0.226D-03
 Coeff:     -0.461D-03-0.833D-03-0.383D-05 0.242D-02 0.623D-04-0.149D-01
 Coeff:     -0.307D-01 0.918D-02 0.658D-01 0.188D-01-0.107D+00-0.251D+00
 Coeff:      0.400D+00 0.909D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=5.67D-06 DE=-2.68D-10 OVMax= 1.13D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77570013143     Delta-E=       -0.000000000446 Rises=F Damp=F
 DIIS: error= 4.49D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77570013143     IErMin=20 ErrMin= 4.49D-07
 ErrMax= 4.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 7.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05-0.182D-05-0.681D-04 0.787D-04-0.339D-03 0.749D-03
 Coeff-Com:  0.285D-04-0.401D-03-0.710D-03 0.153D-02 0.547D-02 0.770D-03
 Coeff-Com: -0.296D-01-0.124D-01 0.317D-01 0.830D-01 0.398D-01-0.592D+00
 Coeff-Com:  0.657D-01 0.141D+01
 Coeff:      0.386D-05-0.182D-05-0.681D-04 0.787D-04-0.339D-03 0.749D-03
 Coeff:      0.285D-04-0.401D-03-0.710D-03 0.153D-02 0.547D-02 0.770D-03
 Coeff:     -0.296D-01-0.124D-01 0.317D-01 0.830D-01 0.398D-01-0.592D+00
 Coeff:      0.657D-01 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=3.12D-06 DE=-4.46D-10 OVMax= 1.47D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.89D-08    CP:  1.00D+00
 E= -2900.77570013150     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 3.58D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77570013150     IErMin=20 ErrMin= 3.58D-07
 ErrMax= 3.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 5.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-05-0.130D-04-0.531D-04-0.827D-04 0.277D-04 0.273D-03
 Coeff-Com:  0.241D-03-0.151D-02 0.340D-03 0.121D-01 0.315D-01 0.123D-01
 Coeff-Com: -0.698D-01-0.461D-01 0.900D-01 0.296D+00-0.366D+00-0.109D+01
 Coeff-Com: -0.190D+00 0.232D+01
 Coeff:      0.137D-05-0.130D-04-0.531D-04-0.827D-04 0.277D-04 0.273D-03
 Coeff:      0.241D-03-0.151D-02 0.340D-03 0.121D-01 0.315D-01 0.123D-01
 Coeff:     -0.698D-01-0.461D-01 0.900D-01 0.296D+00-0.366D+00-0.109D+01
 Coeff:     -0.190D+00 0.232D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.31D-08 MaxDP=4.35D-06 DE=-7.19D-11 OVMax= 2.99D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  1.00D+00  2.58D+00
 E= -2900.77570013171     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77570013171     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-12 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-04-0.655D-04 0.113D-03-0.314D-03 0.225D-03 0.174D-03
 Coeff-Com: -0.628D-04-0.925D-03-0.883D-03 0.419D-02 0.159D-01-0.422D-02
 Coeff-Com: -0.194D-01-0.267D-01 0.135D-01 0.206D+00-0.136D+00-0.607D+00
 Coeff-Com:  0.232D+00 0.132D+01
 Coeff:      0.234D-04-0.655D-04 0.113D-03-0.314D-03 0.225D-03 0.174D-03
 Coeff:     -0.628D-04-0.925D-03-0.883D-03 0.419D-02 0.159D-01-0.422D-02
 Coeff:     -0.194D-01-0.267D-01 0.135D-01 0.206D+00-0.136D+00-0.607D+00
 Coeff:      0.232D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.94D-08 MaxDP=2.53D-06 DE=-2.08D-10 OVMax= 1.55D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  3.00D+00  1.55D+00
 E= -2900.77570013167     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 5.86D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77570013171     IErMin=20 ErrMin= 5.86D-08
 ErrMax= 5.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 8.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05 0.980D-05-0.154D-04-0.160D-04 0.163D-04 0.266D-03
 Coeff-Com: -0.450D-03-0.275D-02-0.543D-02-0.554D-03 0.141D-01 0.802D-02
 Coeff-Com: -0.252D-01-0.679D-01 0.135D+00 0.247D+00-0.947D-01-0.570D+00
 Coeff-Com:  0.357D+00 0.101D+01
 Coeff:      0.464D-05 0.980D-05-0.154D-04-0.160D-04 0.163D-04 0.266D-03
 Coeff:     -0.450D-03-0.275D-02-0.543D-02-0.554D-03 0.141D-01 0.802D-02
 Coeff:     -0.252D-01-0.679D-01 0.135D+00 0.247D+00-0.947D-01-0.570D+00
 Coeff:      0.357D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.88D-06 DE= 3.27D-11 OVMax= 5.05D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  3.00D+00  1.76D+00  1.52D+00
 E= -2900.77570013183     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77570013183     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 2.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05 0.141D-04-0.926D-05-0.525D-04 0.129D-03 0.168D-03
 Coeff-Com: -0.130D-02-0.366D-02-0.775D-03 0.723D-02 0.327D-02-0.791D-02
 Coeff-Com: -0.208D-01 0.290D-01 0.816D-01 0.514D-01-0.164D+00-0.191D+00
 Coeff-Com:  0.210D+00 0.101D+01
 Coeff:      0.138D-05 0.141D-04-0.926D-05-0.525D-04 0.129D-03 0.168D-03
 Coeff:     -0.130D-02-0.366D-02-0.775D-03 0.723D-02 0.327D-02-0.791D-02
 Coeff:     -0.208D-01 0.290D-01 0.816D-01 0.514D-01-0.164D+00-0.191D+00
 Coeff:      0.210D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.38D-09 MaxDP=5.85D-07 DE=-1.53D-10 OVMax= 1.66D-06

 Error on total polarization charges =  0.01442
 SCF Done:  E(UBHandHLYP) =  -2900.77570013     A.U. after   25 cycles
            NFock= 25  Conv=0.44D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896594452747D+03 PE=-1.080012156947D+04 EE= 3.039694686382D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed May 12 17:06:13 2021, MaxMem=  4294967296 cpu:      8060.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.73320492D+02


 **** Warning!!: The largest beta MO coefficient is  0.71825815D+02

 Leave Link  801 at Wed May 12 17:06:14 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 17:06:16 2021, MaxMem=  4294967296 cpu:        34.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 17:06:16 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 17:15:45 2021, MaxMem=  4294967296 cpu:      9058.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.88D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.91D+00 5.29D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.60D-01 1.74D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 6.87D-03 9.29D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 8.75D-05 8.48D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 7.54D-07 5.91D-05.
     95 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 6.61D-09 6.59D-06.
     39 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 6.52D-11 5.81D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 5.78D-13 4.41D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 9.22D-15 5.59D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 8.23D-16 1.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 18:06:19 2021, MaxMem=  4294967296 cpu:     48179.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Wed May 12 18:06:37 2021, MaxMem=  4294967296 cpu:       266.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 18:06:37 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 18:14:01 2021, MaxMem=  4294967296 cpu:      6846.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.72518044D+00 3.67790017D+00-5.62997980D-01
 Polarizability= 1.95163017D+02 7.36000521D-02 1.77917846D+02
                 7.41287237D+00 6.02167500D+00 1.56519362D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002146146    0.000432638   -0.001027318
      2        6           0.000295444   -0.000363868   -0.000300238
      3        6           0.000114353   -0.000662872    0.000318421
      4        1          -0.000190451   -0.000495544    0.000373060
      5        1          -0.000422761    0.000151605   -0.000159962
      6        1           0.000126019    0.000627617    0.000551003
      7        7          -0.000362935   -0.000192359   -0.000644977
      8        1           0.000847605    0.000431804    0.000800692
      9        1          -0.000019143   -0.000534207   -0.000755556
     10        1           0.000858717    0.000467625    0.000625483
     11        8           0.000519172    0.001410216   -0.000466470
     12        1          -0.000243672   -0.001080315   -0.000690066
     13        8           0.001145165   -0.000545291   -0.000601577
     14        1           0.000285474   -0.000112985    0.000010133
     15        6          -0.000067763   -0.000183744   -0.000210881
     16        8          -0.001974317    0.000093802    0.000927283
     17        1          -0.000096139    0.000294462    0.000248658
     18        1           0.000026203   -0.000189240   -0.000111686
     19        1          -0.000180520   -0.000395338   -0.000017458
     20        6           0.000364703   -0.000160093   -0.000115608
     21        1          -0.000231972   -0.000457047   -0.000501458
     22        7           0.000376355   -0.000340306   -0.000782173
     23        6           0.000275634    0.000281470    0.000286163
     24        1           0.000419031   -0.000113697    0.000556065
     25        8           0.000160488    0.000049284   -0.000084279
     26        1          -0.000110425    0.000676228   -0.000033458
     27        8          -0.000350990    0.000252114   -0.000400145
     28        1           0.000278734   -0.000226263    0.000418592
     29        1           0.000041413   -0.000197995    0.000197016
     30        8           0.000517820   -0.001002609    0.001689373
     31        1          -0.000171600    0.000809109   -0.000513281
     32        1           0.000673465   -0.000023952   -0.000108696
     33       29          -0.000925514    0.001018547    0.000872081
     34       17           0.000168554    0.000281204   -0.000348739
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002146146 RMS     0.000592839
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 18:14:02 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003707339 RMS     0.000947237
 Search for a local minimum.
 Step number   3 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94724D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.52D-03 DEPred=-1.45D-03 R=-1.05D+00
 Trust test=-1.05D+00 RLast= 9.61D-01 DXMaxT set to 1.50D-01
 ITU= -1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.80186.
 Iteration  1 RMS(Cart)=  0.24844447 RMS(Int)=  0.01348856
 Iteration  2 RMS(Cart)=  0.02644311 RMS(Int)=  0.00023574
 Iteration  3 RMS(Cart)=  0.00031814 RMS(Int)=  0.00012459
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00012459
 ITry= 1 IFail=0 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85452   0.00111   0.00212   0.00000   0.00212   2.85664
    R2        2.45581   0.00022   0.00279   0.00000   0.00279   2.45860
    R3        2.29531  -0.00080  -0.00118   0.00000  -0.00118   2.29413
    R4        2.88813  -0.00092  -0.00231   0.00000  -0.00231   2.88582
    R5        2.77211   0.00020  -0.00016   0.00000  -0.00016   2.77195
    R6        2.04715   0.00104   0.00316   0.00000   0.00316   2.05030
    R7        2.04986  -0.00016  -0.00078   0.00000  -0.00078   2.04908
    R8        2.04903  -0.00034  -0.00163   0.00000  -0.00163   2.04740
    R9        2.04636   0.00039   0.00046   0.00000   0.00046   2.04682
   R10        1.92535   0.00008   0.00058   0.00000   0.00049   1.92584
   R11        1.90553  -0.00032  -0.00033   0.00000  -0.00033   1.90520
   R12        3.82582  -0.00037   0.00199   0.00000   0.00202   3.82784
   R13        3.68209   0.00049  -0.05725   0.00000  -0.05737   3.62472
   R14        1.81049  -0.00040   0.00041   0.00000   0.00041   1.81090
   R15        2.04750   0.00021   0.00009   0.00000   0.00009   2.04759
   R16        2.04778   0.00012   0.00027   0.00000   0.00027   2.04805
   R17        2.04722   0.00003   0.00009   0.00000   0.00009   2.04732
   R18        2.88452   0.00058   0.00151   0.00000   0.00151   2.88603
   R19        2.28191  -0.00143   0.00339   0.00000   0.00333   2.28524
   R20        3.72950  -0.00023   0.01680   0.00000   0.01682   3.74631
   R21        1.90600  -0.00034  -0.00042   0.00000  -0.00042   1.90558
   R22        2.86044   0.00056   0.00358   0.00000   0.00364   2.86407
   R23        2.47168  -0.00009  -0.00187   0.00000  -0.00187   2.46981
   R24        1.92329  -0.00057  -0.00057   0.00000  -0.00057   1.92272
   R25        3.61032  -0.00011  -0.00442   0.00000  -0.00442   3.60590
   R26        2.77703   0.00088   0.00206   0.00000   0.00219   2.77922
   R27        3.83440  -0.00103  -0.00305   0.00000  -0.00301   3.83139
   R28        2.05028   0.00062   0.00153   0.00000   0.00153   2.05181
   R29        1.81015  -0.00064  -0.00042   0.00000  -0.00042   1.80973
   R30        1.81180  -0.00055   0.00229   0.00000   0.00224   1.81405
   R31        1.79980   0.00000  -0.00004   0.00000  -0.00004   1.79976
   R32        1.80747  -0.00044  -0.00024   0.00000  -0.00024   1.80723
   R33        1.79949   0.00020   0.00000   0.00000   0.00000   1.79950
   R34        4.32908  -0.00025   0.00970   0.00000   0.00970   4.33878
    A1        2.09693  -0.00038  -0.01049   0.00000  -0.01049   2.08644
    A2        2.10247  -0.00035   0.01340   0.00000   0.01340   2.11587
    A3        2.08318   0.00069  -0.00267   0.00000  -0.00267   2.08051
    A4        1.90204  -0.00094   0.01664   0.00000   0.01667   1.91871
    A5        1.85901   0.00049   0.01332   0.00000   0.01336   1.87237
    A6        1.91510   0.00080  -0.02506   0.00000  -0.02507   1.89003
    A7        1.94760  -0.00071   0.00051   0.00000   0.00056   1.94816
    A8        1.91176  -0.00021  -0.00205   0.00000  -0.00207   1.90969
    A9        1.92744   0.00060  -0.00367   0.00000  -0.00368   1.92376
   A10        1.93949  -0.00011  -0.00379   0.00000  -0.00379   1.93570
   A11        1.90258   0.00005   0.00026   0.00000   0.00026   1.90284
   A12        1.94130  -0.00092   0.00195   0.00000   0.00195   1.94325
   A13        1.90334  -0.00015  -0.00156   0.00000  -0.00156   1.90178
   A14        1.89272   0.00069   0.00231   0.00000   0.00231   1.89503
   A15        1.88324   0.00046   0.00089   0.00000   0.00089   1.88413
   A16        1.90312   0.00371   0.01078   0.00000   0.01064   1.91376
   A17        1.93855  -0.00140  -0.00880   0.00000  -0.00916   1.92939
   A18        1.96678  -0.00201   0.01270   0.00000   0.01313   1.97991
   A19        1.88249  -0.00139  -0.00715   0.00000  -0.00710   1.87539
   A20        1.86114  -0.00113  -0.00234   0.00000  -0.00231   1.85884
   A21        1.90832   0.00225  -0.00584   0.00000  -0.00581   1.90251
   A22        1.98469  -0.00197  -0.00218   0.00000  -0.00218   1.98251
   A23        1.90304   0.00001  -0.00132   0.00000  -0.00132   1.90172
   A24        1.90205  -0.00011  -0.00058   0.00000  -0.00058   1.90147
   A25        1.93673  -0.00047  -0.00126   0.00000  -0.00126   1.93547
   A26        1.88316  -0.00020  -0.00140   0.00000  -0.00140   1.88176
   A27        1.90456   0.00006  -0.00031   0.00000  -0.00031   1.90425
   A28        1.93330   0.00071   0.00477   0.00000   0.00477   1.93807
   A29        2.47268   0.00156  -0.02366   0.00000  -0.02398   2.44870
   A30        2.12977  -0.00008  -0.00131   0.00000  -0.00093   2.12884
   A31        2.09074  -0.00115  -0.00452   0.00000  -0.00471   2.08603
   A32        2.06212   0.00125   0.00601   0.00000   0.00582   2.06794
   A33        2.86135  -0.00289  -0.04182   0.00000  -0.04182   2.81953
   A34        1.86821   0.00052   0.00173   0.00000   0.00179   1.87000
   A35        1.91237  -0.00104   0.00214   0.00000   0.00201   1.91438
   A36        1.88891   0.00048   0.00920   0.00000   0.00904   1.89795
   A37        1.89600   0.00195   0.00098   0.00000   0.00090   1.89690
   A38        1.88642  -0.00224   0.00103   0.00000   0.00096   1.88739
   A39        2.00703   0.00034  -0.01419   0.00000  -0.01381   1.99322
   A40        1.90833   0.00066   0.00704   0.00000   0.00696   1.91529
   A41        1.95547  -0.00187  -0.00336   0.00000  -0.00350   1.95197
   A42        1.90270   0.00060   0.00242   0.00000   0.00250   1.90520
   A43        1.89692   0.00074  -0.00491   0.00000  -0.00459   1.89233
   A44        1.88898  -0.00068  -0.00369   0.00000  -0.00381   1.88518
   A45        1.91030   0.00057   0.00244   0.00000   0.00238   1.91268
   A46        1.97155   0.00055   0.00670   0.00000   0.00670   1.97825
   A47        1.71190   0.00038  -0.01070   0.00000  -0.01094   1.70096
   A48        2.23182   0.00012   0.00815   0.00000   0.00828   2.24010
   A49        1.85837  -0.00086   0.00226   0.00000   0.00228   1.86065
   A50        2.51567   0.00041  -0.02461   0.00000  -0.02459   2.49107
   A51        1.68030   0.00103   0.01392   0.00000   0.01418   1.69448
   A52        2.26924  -0.00015   0.05406   0.00000   0.05420   2.32344
   A53        1.86491  -0.00072   0.00526   0.00000   0.00561   1.87052
   A54        1.65493   0.00104   0.00434   0.00000   0.00418   1.65910
   A55        1.66488   0.00040   0.00559   0.00000   0.00542   1.67031
   A56        3.08721   0.00190   0.06126   0.00000   0.06123   3.14844
   A57        3.31981   0.00144   0.00993   0.00000   0.00960   3.32941
   A58        2.75004   0.00274   0.09850   0.00000   0.09864   2.84868
   A59        3.13074   0.00063  -0.01036   0.00000  -0.01015   3.12059
    D1       -1.51114   0.00046   0.17219   0.00000   0.17216  -1.33898
    D2        2.66862   0.00154   0.15406   0.00000   0.15408   2.82270
    D3        0.58210   0.00011   0.16447   0.00000   0.16448   0.74657
    D4        1.59261  -0.00060   0.18067   0.00000   0.18063   1.77325
    D5       -0.51082   0.00048   0.16254   0.00000   0.16256  -0.34826
    D6       -2.59734  -0.00095   0.17295   0.00000   0.17295  -2.42439
    D7       -0.11806  -0.00004   0.03079   0.00000   0.03080  -0.08726
    D8        3.06096   0.00104   0.02215   0.00000   0.02214   3.08310
    D9       -1.03496   0.00007  -0.06213   0.00000  -0.06213  -1.09709
   D10       -3.13313   0.00028  -0.05801   0.00000  -0.05801   3.09204
   D11        1.07563   0.00024  -0.06046   0.00000  -0.06046   1.01517
   D12        1.01310  -0.00034  -0.03462   0.00000  -0.03462   0.97848
   D13       -1.08507  -0.00013  -0.03050   0.00000  -0.03050  -1.11557
   D14        3.12369  -0.00017  -0.03295   0.00000  -0.03295   3.09074
   D15       -3.13026  -0.00021  -0.04035   0.00000  -0.04035   3.11258
   D16        1.05475   0.00000  -0.03623   0.00000  -0.03622   1.01853
   D17       -1.01967  -0.00004  -0.03868   0.00000  -0.03868  -1.05835
   D18       -1.52336  -0.00214  -0.10730   0.00000  -0.10743  -1.63078
   D19        2.68766  -0.00191  -0.09988   0.00000  -0.09978   2.58788
   D20        0.53961  -0.00233  -0.09486   0.00000  -0.09484   0.44477
   D21        2.68595  -0.00090  -0.13635   0.00000  -0.13647   2.54948
   D22        0.61379  -0.00067  -0.12893   0.00000  -0.12883   0.48496
   D23       -1.53426  -0.00110  -0.12391   0.00000  -0.12389  -1.65815
   D24        0.55514  -0.00056  -0.13153   0.00000  -0.13165   0.42349
   D25       -1.51703  -0.00033  -0.12411   0.00000  -0.12400  -1.64104
   D26        2.61810  -0.00076  -0.11909   0.00000  -0.11906   2.49904
   D27        1.81296  -0.00084   0.10268   0.00000   0.10215   1.91510
   D28       -0.14947  -0.00078   0.08236   0.00000   0.08199  -0.06748
   D29       -2.27146  -0.00049   0.09136   0.00000   0.09152  -2.17995
   D30        2.04929  -0.00043   0.07105   0.00000   0.07136   2.12066
   D31       -0.20664   0.00007   0.05935   0.00000   0.05922  -0.14742
   D32       -2.16906   0.00012   0.03904   0.00000   0.03906  -2.13000
   D33        2.45764  -0.00323  -0.17254   0.00000  -0.17263   2.28500
   D34       -1.73811  -0.00057  -0.15321   0.00000  -0.15323  -1.89134
   D35        0.29282  -0.00168  -0.16573   0.00000  -0.16568   0.12713
   D36       -1.10161  -0.00017  -0.00339   0.00000  -0.00353  -1.10514
   D37        1.00250   0.00000  -0.00700   0.00000  -0.00687   0.99562
   D38        3.11962  -0.00009  -0.00446   0.00000  -0.00445   3.11517
   D39        3.08423   0.00007  -0.00078   0.00000  -0.00091   3.08331
   D40       -1.09485   0.00025  -0.00438   0.00000  -0.00426  -1.09911
   D41        1.02227   0.00016  -0.00184   0.00000  -0.00183   1.02043
   D42        1.01349  -0.00015  -0.00174   0.00000  -0.00188   1.01161
   D43        3.11760   0.00003  -0.00535   0.00000  -0.00522   3.11238
   D44       -1.04847  -0.00006  -0.00281   0.00000  -0.00280  -1.05127
   D45       -2.97040  -0.00097  -0.07248   0.00000  -0.07262  -3.04302
   D46        0.13468  -0.00030  -0.06583   0.00000  -0.06591   0.06877
   D47        2.87320   0.00149  -0.04224   0.00000  -0.04221   2.83099
   D48        1.77941  -0.00012   0.04014   0.00000   0.04017   1.81958
   D49       -0.36007   0.00129   0.04301   0.00000   0.04305  -0.31702
   D50       -2.43326   0.00059   0.04490   0.00000   0.04492  -2.38835
   D51       -1.32625  -0.00073   0.03376   0.00000   0.03374  -1.29250
   D52        2.81746   0.00069   0.03662   0.00000   0.03662   2.85408
   D53        0.74426  -0.00002   0.03852   0.00000   0.03849   0.78275
   D54        3.08413  -0.00028   0.01998   0.00000   0.01995   3.10408
   D55       -0.09257   0.00034   0.02627   0.00000   0.02630  -0.06627
   D56        2.96689   0.00023   0.11160   0.00000   0.11161   3.07850
   D57        0.90331   0.00014   0.10760   0.00000   0.10778   1.01109
   D58       -1.28520  -0.00008   0.12379   0.00000   0.12360  -1.16160
   D59        1.17171  -0.00033   0.11916   0.00000   0.11940   1.29111
   D60       -3.04785  -0.00040   0.17842   0.00000   0.17818  -2.86967
   D61        0.47664  -0.00019   0.03853   0.00000   0.03857   0.51520
   D62        2.58735  -0.00005   0.04191   0.00000   0.04197   2.62932
   D63       -1.63610  -0.00011   0.03602   0.00000   0.03608  -1.60002
   D64        2.51206   0.00096   0.04236   0.00000   0.04234   2.55440
   D65       -1.66041   0.00110   0.04574   0.00000   0.04574  -1.61467
   D66        0.39932   0.00103   0.03985   0.00000   0.03986   0.43918
   D67       -1.65511  -0.00025   0.03494   0.00000   0.03500  -1.62010
   D68        0.45561  -0.00011   0.03831   0.00000   0.03840   0.49401
   D69        2.51534  -0.00018   0.03242   0.00000   0.03252   2.54786
   D70       -0.45838  -0.00117  -0.04503   0.00000  -0.04508  -0.50346
   D71       -2.47598  -0.00085  -0.05246   0.00000  -0.05244  -2.52843
   D72        1.68597  -0.00192  -0.04511   0.00000  -0.04517   1.64080
   D73        0.17779  -0.00007   0.00272   0.00000   0.00257   0.18036
   D74        2.50822  -0.00013   0.00734   0.00000   0.00721   2.51543
   D75        2.35920   0.00006   0.07395   0.00000   0.07398   2.43317
         Item               Value     Threshold  Converged?
 Maximum Force            0.003707     0.000450     NO 
 RMS     Force            0.000947     0.000300     NO 
 Maximum Displacement     1.178979     0.001800     NO 
 RMS     Displacement     0.256543     0.001200     NO 
 Predicted change in Energy=-3.925666D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 18:14:07 2021, MaxMem=  4294967296 cpu:        80.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.355343    1.096247   -0.147693
      2          6           0        2.858028   -0.194560    0.457507
      3          6           0        3.765624   -0.916625   -0.535951
      4          1           0        3.217602   -1.194679   -1.429326
      5          1           0        4.157084   -1.812888   -0.069787
      6          1           0        4.605391   -0.296716   -0.825207
      7          7           0        1.682310   -1.001678    0.800866
      8          1           0        3.422185    0.045996    1.352508
      9          1           0        1.421526   -0.831801    1.771290
     10          1           0        1.889167   -1.984313    0.710942
     11          8           0        3.147796    2.126099   -0.211816
     12          1           0        3.993639    1.986366    0.216360
     13          8           0        1.233610    1.182684   -0.603808
     14          1           0       -3.166276   -1.658017   -0.222284
     15          6           0       -3.670017   -0.749547   -0.530466
     16          8           0       -1.166268    0.368182    1.330989
     17          1           0       -1.757404   -0.375209   -2.088619
     18          1           0       -4.031141   -0.873860   -1.544721
     19          1           0       -4.529019   -0.589071    0.109929
     20          6           0       -2.269002    0.681909    0.946344
     21          1           0       -1.236204    1.121171   -1.706381
     22          7           0       -1.526176    0.228135   -1.314433
     23          6           0       -2.718747    0.444221   -0.481341
     24          1           0       -3.950344    1.456760    1.382207
     25          8           0       -3.117427    1.212694    1.786943
     26          1           0       -3.243538    1.332253   -0.820293
     27          8           0        0.690113   -0.096531    3.384857
     28          1           0       -0.095091    0.297195    2.997634
     29          1           0        1.069502    0.561490    3.959417
     30          8           0       -0.664731    2.936343   -1.846513
     31          1           0        0.240143    2.796817   -1.570230
     32          1           0       -0.645977    3.559119   -2.566641
     33         29           0        0.051031   -0.565858   -0.318095
     34         17           0       -0.420031   -2.749524   -0.848415
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511669   0.000000
     3  C    2.488231   1.527111   0.000000
     4  H    2.763045   2.165564   1.084325   0.000000
     5  H    3.422778   2.141161   1.083437   1.764413   0.000000
     6  H    2.731683   2.170039   1.083128   1.759902   1.752260
     7  N    2.398756   1.466850   2.476794   2.714429   2.746017
     8  H    2.119383   1.084973   2.147293   3.052823   2.453253
     9  H    2.876088   2.048326   3.290189   3.688022   3.440258
    10  H    3.231784   2.050887   2.493149   2.639888   2.404657
    11  O    1.301033   2.432574   3.121689   3.537622   4.068716
    12  H    1.899700   2.470668   3.007544   3.664637   3.813519
    13  O    1.214000   2.379479   3.289802   3.204615   4.219636
    14  H    6.170885   6.236671   6.978487   6.513488   7.326585
    15  C    6.313354   6.625668   7.437520   6.960272   7.912423
    16  O    3.888229   4.156273   5.427683   5.411117   5.920922
    17  H    4.779861   5.274240   5.762616   5.084966   6.412782
    18  H    6.827898   7.206318   7.861869   7.256756   8.372827
    19  H    7.092327   7.405735   8.326197   7.921250   8.773735
    20  C    4.770027   5.224327   6.416324   6.266435   6.967863
    21  H    3.915270   4.814176   5.526373   5.027555   6.354109
    22  N    4.145008   4.747599   5.469887   4.953890   6.165579
    23  C    5.126680   5.691212   6.625854   6.230963   7.248515
    24  H    6.498635   7.066531   8.297497   8.143359   8.861675
    25  O    5.805823   6.281228   7.570087   7.501494   8.094449
    26  H    5.644073   6.418180   7.366590   6.964383   8.076161
    27  O    4.083456   3.644014   5.050153   5.547114   5.186553
    28  H    4.066471   3.926191   5.372587   5.726918   5.651771
    29  H    4.336785   4.004224   5.446304   6.061106   5.604045
    30  O    3.923364   5.246035   6.015894   5.684355   6.997274
    31  H    3.064249   4.462441   5.223830   4.981682   6.232426
    32  H    4.574382   5.959331   6.604408   6.230515   7.626410
    33  Cu   2.846310   2.935754   3.737472   3.414296   4.298420
    34  Cl   4.794129   4.356483   4.580050   3.998421   4.736405
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.418405   0.000000
     8  H    2.501973   2.104542   0.000000
     9  H    4.143079   1.019112   2.224532   0.000000
    10  H    3.547621   1.008190   2.623720   1.634413   0.000000
    11  O    2.893245   3.599467   2.617103   3.957510   4.396717
    12  H    2.582938   3.822604   2.320006   4.120150   4.521030
    13  O    3.688706   2.635503   3.147871   3.120024   3.491159
    14  H    7.912994   4.998640   6.985088   5.070000   5.151202
    15  C    8.293028   5.521179   7.380909   5.588261   5.828402
    16  O    6.197041   3.204987   4.599801   2.886261   3.905684
    17  H    6.487491   4.535771   6.232729   5.021252   4.870753
    18  H    8.685648   6.177510   8.049357   6.381949   6.432042
    19  H    9.186806   6.263245   8.072730   6.182882   6.595531
    20  C    7.166127   4.297498   5.740990   4.073310   4.945151
    21  H    6.075451   4.394371   5.675684   4.792893   5.025477
    22  N    6.173405   4.035011   5.624236   4.397056   4.545508
    23  C    7.369547   4.806659   6.421264   4.883077   5.343424
    24  H    9.008217   6.173222   7.506353   5.851999   6.811128
    25  O    8.291174   5.377105   6.657060   4.978183   6.036937
    26  H    8.016187   5.686771   7.127930   5.758668   6.299917
    27  O    5.752748   2.912173   3.408074   1.918120   3.485867
    28  H    6.087805   3.109986   3.891114   2.253593   3.790978
    29  H    6.010961   3.577076   3.549201   2.617840   4.207797
    30  O    6.266572   5.293885   5.940599   5.624933   6.105393
    31  H    5.401889   4.704308   5.121993   5.072307   5.548174
    32  H    6.743659   6.128776   6.652196   6.509408   6.920921
    33  Cu   4.590403   2.025606   3.811818   2.512869   2.539621
    34  Cl   5.592108   3.192949   5.236565   3.732538   2.889556
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958285   0.000000
    13  O    2.169746   2.989371   0.000000
    14  H    7.361192   8.046013   5.251109   0.000000
    15  C    7.406311   8.171572   5.271096   1.083536   0.000000
    16  O    4.907307   5.521373   3.188458   3.243173   3.314075
    17  H    5.817209   6.630570   3.684815   2.667157   2.495207
    18  H    7.893891   8.699390   5.729947   1.764011   1.083779
    19  H    8.149181   8.903926   6.070950   1.763542   1.083395
    20  C    5.724397   6.438568   3.862905   2.765149   2.488549
    21  H    4.739521   5.638861   2.705445   3.694808   3.287218
    22  N    5.163724   5.991917   3.005424   2.727689   2.483247
    23  C    6.108820   6.922508   4.022617   2.164901   1.527223
    24  H    7.305650   8.046524   5.558125   3.590403   2.933375
    25  O    6.639455   7.323425   4.964686   3.504335   3.086443
    26  H    6.469126   7.340248   4.484874   3.050459   2.144708
    27  O    4.890433   5.029027   4.223887   5.506491   5.896348
    28  H    4.915462   5.225562   3.939532   4.860340   5.130619
    29  H    4.915942   4.958964   4.608235   6.352531   6.658897
    30  O    4.226593   5.182500   2.867635   5.477590   4.934521
    31  H    3.278658   4.235265   2.127528   5.767686   5.380256
    32  H    4.689506   5.634242   3.610125   6.250314   5.644060
    33  Cu   4.104616   4.726906   2.130146   3.398979   3.731627
    34  Cl   6.075059   6.560707   4.272777   3.020809   3.829283
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.549055   0.000000
    18  H    4.244982   2.390472   0.000000
    19  H    3.703433   3.544179   1.751244   0.000000
    20  C    1.209297   3.254264   3.425048   2.724455   0.000000
    21  H    3.130095   1.630002   3.437725   4.131167   2.880377
    22  N    2.673463   1.008392   2.746320   3.422528   2.422564
    23  C    2.387575   2.044257   2.142543   2.166651   1.515603
    24  H    2.989767   4.495746   3.742355   2.477696   1.901916
    25  O    2.174423   4.403530   4.035909   2.837485   1.306967
    26  H    3.142053   2.594740   2.451948   2.491839   2.119829
    27  O    2.807220   6.002245   6.869878   6.181188   3.912630
    28  H    1.982464   5.393086   6.123467   5.365075   3.013583
    29  H    3.456106   6.741479   7.640178   6.890993   4.498746
    30  O    4.116249   3.495558   5.093274   5.584705   3.931438
    31  H    4.036500   3.784266   5.631907   6.085399   4.135431
    32  H    5.064020   4.116152   5.670533   6.280885   4.822200
    33  Cu   2.252493   2.538019   4.273594   4.600066   2.922034
    34  Cl   3.876436   2.994002   4.128326   4.740228   4.291222
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017457   0.000000
    23  C    2.038851   1.470700   0.000000
    24  H    4.125355   3.828574   2.452525   0.000000
    25  O    3.968713   3.622150   2.427882   0.957669   0.000000
    26  H    2.204336   2.100615   1.085770   2.316481   2.613021
    27  O    5.578010   5.205831   5.182685   5.287453   4.331831
    28  H    4.910074   4.543864   4.359869   4.337877   3.382074
    29  H    6.142539   5.887459   5.838229   5.713351   4.761731
    30  O    1.908158   2.891295   3.506187   4.838290   4.710486
    31  H    2.237393   3.127850   3.933880   5.298379   5.005330
    32  H    2.651793   3.665819   4.283391   5.561668   5.528785
    33  Cu   2.535819   2.027486   2.952724   4.795103   4.199233
    34  Cl   4.047780   3.210480   3.952068   5.927192   5.469938
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.932817   0.000000
    28  H    5.055752   0.959951   0.000000
    29  H    6.483982   0.952390   1.533348   0.000000
    30  O    3.205694   6.196866   5.545750   6.508172   0.000000
    31  H    3.852711   5.755590   5.217842   6.021754   0.956345
    32  H    3.841352   7.111205   6.473390   7.383636   0.952253
    33  Cu   3.835259   3.786891   3.429324   4.539306   3.887645
    34  Cl   4.963254   5.117751   4.917334   6.024680   5.777989
                   31         32         33         34
    31  H    0.000000
    32  H    1.535951   0.000000
    33  Cu   3.593214   4.749443   0.000000
    34  Cl   5.631940   6.542349   2.295983   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.79D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.359336    1.093370   -0.185220
      2          6           0        2.863839   -0.197422    0.418499
      3          6           0        3.757964   -0.925865   -0.582490
      4          1           0        3.199273   -1.204632   -1.469008
      5          1           0        4.151183   -1.822132   -0.117817
      6          1           0        4.596803   -0.309943   -0.882749
      7          7           0        1.688975   -0.999148    0.777078
      8          1           0        3.438545    0.043793    1.306584
      9          1           0        1.439354   -0.825340    1.749739
     10          1           0        1.891255   -1.982809    0.687967
     11          8           0        3.154802    2.120093   -0.261120
     12          1           0        4.004723    1.978557    0.158298
     13          8           0        1.233045    1.182541   -0.629420
     14          1           0       -3.172787   -1.640747   -0.191438
     15          6           0       -3.676520   -0.731375   -0.496961
     16          8           0       -1.148665    0.382816    1.333782
     17          1           0       -1.779566   -0.368860   -2.076898
     18          1           0       -4.049075   -0.857462   -1.506853
     19          1           0       -4.527934   -0.565775    0.152203
     20          6           0       -2.254353    0.699424    0.960136
     21          1           0       -1.248791    1.126753   -1.704973
     22          7           0       -1.537753    0.235996   -1.307138
     23          6           0       -2.720421    0.459024   -0.461849
     24          1           0       -3.928029    1.481796    1.411785
     25          8           0       -3.091667    1.235903    1.808228
     26          1           0       -3.245612    1.347942   -0.797847
     27          8           0        0.728175   -0.082442    3.368847
     28          1           0       -0.059740    0.312986    2.988935
     29          1           0        1.116173    0.575933    3.937219
     30          8           0       -0.672247    2.939369   -1.856918
     31          1           0        0.235054    2.797357   -1.590025
     32          1           0       -0.659032    3.559864   -2.579135
     33         29           0        0.047258   -0.560748   -0.325489
     34         17           0       -0.437497   -2.744277   -0.843898
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4566560      0.2924200      0.2653768
 Leave Link  202 at Wed May 12 18:14:08 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1957.3403482673 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2608
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.56%
 GePol: Cavity surface area                          =    341.970 Ang**2
 GePol: Cavity volume                                =    358.283 Ang**3
 Leave Link  301 at Wed May 12 18:14:08 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.80D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 18:14:12 2021, MaxMem=  4294967296 cpu:        51.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 18:14:12 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.002917   -0.004469    0.001478 Ang=   0.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999455   -0.025242    0.020846   -0.004135 Ang=  -3.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.98D-01
 Max alpha theta= 11.400 degrees.
 Max  beta theta= 11.383 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Wed May 12 18:14:21 2021, MaxMem=  4294967296 cpu:       107.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20404992.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2607.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.30D-15 for   1736    142.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.99D-15 for    135.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.30D-06 for   1608   1589.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    135.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.37D-15 for   2117   1123.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    156.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.59D-16 for   1964    448.
 E= -2900.77670374254    
 DIIS: error= 6.58D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77670374254     IErMin= 1 ErrMin= 6.58D-04
 ErrMax= 6.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 2.13D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.713 Goal=   None    Shift=    0.000
 Gap=   324.698 Goal=   None    Shift=    0.000
 RMSDP=7.54D-04 MaxDP=1.05D-01              OVMax= 7.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.85D-04    CP:  1.02D+00
 E= -2900.77728843982     Delta-E=       -0.000584697273 Rises=F Damp=F
 DIIS: error= 3.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77728843982     IErMin= 2 ErrMin= 3.38D-04
 ErrMax= 3.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.13D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03
 Coeff-Com:  0.226D+00 0.774D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.225D+00 0.775D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.37D-05 MaxDP=1.10D-02 DE=-5.85D-04 OVMax= 2.62D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.57D-05    CP:  1.01D+00  1.03D+00
 E= -2900.77733557114     Delta-E=       -0.000047131327 Rises=F Damp=F
 DIIS: error= 2.33D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77733557114     IErMin= 3 ErrMin= 2.33D-04
 ErrMax= 2.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.39D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
 Coeff-Com: -0.289D-01 0.393D+00 0.636D+00
 Coeff-En:   0.000D+00 0.268D+00 0.732D+00
 Coeff:     -0.289D-01 0.393D+00 0.636D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.86D-05 MaxDP=5.05D-03 DE=-4.71D-05 OVMax= 1.20D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.01D+00  1.05D+00  7.78D-01
 E= -2900.77736772850     Delta-E=       -0.000032157354 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77736772850     IErMin= 4 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01 0.921D-01 0.180D+00 0.741D+00
 Coeff:     -0.122D-01 0.921D-01 0.180D+00 0.741D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.83D-06 MaxDP=2.74D-04 DE=-3.22D-05 OVMax= 1.57D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.01D+00  1.05D+00  7.97D-01  1.09D+00
 E= -2900.77736805989     Delta-E=       -0.000000331393 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77736805989     IErMin= 5 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-02-0.588D-02 0.762D-02 0.377D+00 0.623D+00
 Coeff:     -0.220D-02-0.588D-02 0.762D-02 0.377D+00 0.623D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.28D-04 DE=-3.31D-07 OVMax= 7.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.01D+00  1.05D+00  8.04D-01  1.13D+00  9.43D-01
 E= -2900.77736818692     Delta-E=       -0.000000127032 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77736818692     IErMin= 6 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 7.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-03-0.145D-01-0.178D-01 0.953D-01 0.311D+00 0.626D+00
 Coeff:      0.361D-03-0.145D-01-0.178D-01 0.953D-01 0.311D+00 0.626D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=8.64D-05 DE=-1.27D-07 OVMax= 4.85D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  1.01D+00  1.05D+00  8.06D-01  1.14D+00  9.50D-01
                    CP:  9.69D-01
 E= -2900.77736822073     Delta-E=       -0.000000033804 Rises=F Damp=F
 DIIS: error= 7.88D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77736822073     IErMin= 7 ErrMin= 7.88D-06
 ErrMax= 7.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-03-0.609D-02-0.938D-02-0.988D-02 0.543D-01 0.289D+00
 Coeff-Com:  0.682D+00
 Coeff:      0.472D-03-0.609D-02-0.938D-02-0.988D-02 0.543D-01 0.289D+00
 Coeff:      0.682D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=5.74D-05 DE=-3.38D-08 OVMax= 4.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.01D+00  1.05D+00  8.07D-01  1.14D+00  9.72D-01
                    CP:  1.09D+00  1.32D+00
 E= -2900.77736824475     Delta-E=       -0.000000024029 Rises=F Damp=F
 DIIS: error= 7.38D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77736824475     IErMin= 8 ErrMin= 7.38D-06
 ErrMax= 7.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 2.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04 0.246D-02 0.244D-02-0.356D-01-0.813D-01-0.840D-01
 Coeff-Com:  0.269D+00 0.926D+00
 Coeff:      0.604D-04 0.246D-02 0.244D-02-0.356D-01-0.813D-01-0.840D-01
 Coeff:      0.269D+00 0.926D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=5.22D-05 DE=-2.40D-08 OVMax= 6.52D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.01D+00  1.05D+00  8.06D-01  1.14D+00  9.77D-01
                    CP:  1.16D+00  1.80D+00  1.66D+00
 E= -2900.77736827427     Delta-E=       -0.000000029518 Rises=F Damp=F
 DIIS: error= 6.54D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77736827427     IErMin= 9 ErrMin= 6.54D-06
 ErrMax= 6.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-03 0.106D-01 0.160D-01 0.107D-01-0.104D+00-0.473D+00
 Coeff-Com: -0.112D+01 0.223D+00 0.244D+01
 Coeff:     -0.752D-03 0.106D-01 0.160D-01 0.107D-01-0.104D+00-0.473D+00
 Coeff:     -0.112D+01 0.223D+00 0.244D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.85D-04 DE=-2.95D-08 OVMax= 2.25D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.01D+00  1.05D+00  8.05D-01  1.14D+00  9.95D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77736834760     Delta-E=       -0.000000073331 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77736834760     IErMin=10 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03 0.100D-02 0.213D-02 0.271D-01 0.373D-01-0.447D-01
 Coeff-Com: -0.439D+00-0.678D+00 0.574D+00 0.152D+01
 Coeff:     -0.255D-03 0.100D-02 0.213D-02 0.271D-01 0.373D-01-0.447D-01
 Coeff:     -0.439D+00-0.678D+00 0.574D+00 0.152D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.30D-04 DE=-7.33D-08 OVMax= 2.11D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2900.77736837822     Delta-E=       -0.000000030621 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77736837822     IErMin=11 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 4.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.274D-02-0.397D-02 0.103D-01 0.521D-01 0.112D+00
 Coeff-Com:  0.126D+00-0.438D+00-0.381D+00 0.739D+00 0.787D+00
 Coeff:      0.104D-03-0.274D-02-0.397D-02 0.103D-01 0.521D-01 0.112D+00
 Coeff:      0.126D+00-0.438D+00-0.381D+00 0.739D+00 0.787D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=2.57D-05 DE=-3.06D-08 OVMax= 6.11D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.34D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00
 E= -2900.77736838035     Delta-E=       -0.000000002125 Rises=F Damp=F
 DIIS: error= 4.86D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77736838035     IErMin=12 ErrMin= 4.86D-07
 ErrMax= 4.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-04-0.422D-03-0.692D-03-0.112D-02 0.353D-02 0.144D-01
 Coeff-Com:  0.595D-01-0.393D-02-0.828D-01-0.580D-01 0.101D+00 0.968D+00
 Coeff:      0.335D-04-0.422D-03-0.692D-03-0.112D-02 0.353D-02 0.144D-01
 Coeff:      0.595D-01-0.393D-02-0.828D-01-0.580D-01 0.101D+00 0.968D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.35D-08 MaxDP=5.14D-06 DE=-2.13D-09 OVMax= 9.69D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.25D+00
 E= -2900.77736838041     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77736838041     IErMin=13 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 8.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.469D-03 0.666D-03-0.254D-02-0.101D-01-0.207D-01
 Coeff-Com: -0.927D-02 0.906D-01 0.622D-01-0.178D+00-0.143D+00 0.279D+00
 Coeff-Com:  0.930D+00
 Coeff:     -0.115D-04 0.469D-03 0.666D-03-0.254D-02-0.101D-01-0.207D-01
 Coeff:     -0.927D-02 0.906D-01 0.622D-01-0.178D+00-0.143D+00 0.279D+00
 Coeff:      0.930D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=2.68D-06 DE=-6.46D-11 OVMax= 6.10D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.35D+00  1.36D+00
 E= -2900.77736838046     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77736838046     IErMin=14 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.125D-03 0.214D-03 0.400D-03-0.637D-03-0.501D-02
 Coeff-Com: -0.158D-01-0.554D-02 0.273D-01 0.229D-01-0.313D-01-0.309D+00
 Coeff-Com: -0.308D-02 0.132D+01
 Coeff:     -0.107D-04 0.125D-03 0.214D-03 0.400D-03-0.637D-03-0.501D-02
 Coeff:     -0.158D-01-0.554D-02 0.273D-01 0.229D-01-0.313D-01-0.309D+00
 Coeff:     -0.308D-02 0.132D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=1.81D-06 DE=-5.09D-11 OVMax= 6.88D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.41D+00  1.60D+00  1.59D+00
 E= -2900.77736838059     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 2.92D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77736838059     IErMin=15 ErrMin= 2.92D-07
 ErrMax= 2.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.389D-03-0.553D-03 0.196D-02 0.797D-02 0.169D-01
 Coeff-Com:  0.894D-02-0.710D-01-0.528D-01 0.140D+00 0.117D+00-0.210D+00
 Coeff-Com: -0.761D+00-0.840D-01 0.189D+01
 Coeff:      0.101D-04-0.389D-03-0.553D-03 0.196D-02 0.797D-02 0.169D-01
 Coeff:      0.894D-02-0.710D-01-0.528D-01 0.140D+00 0.117D+00-0.210D+00
 Coeff:     -0.761D+00-0.840D-01 0.189D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=2.39D-06 DE=-1.21D-10 OVMax= 1.16D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.46D+00  1.89D+00  2.51D+00  2.34D+00
 E= -2900.77736838063     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77736838063     IErMin=16 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04-0.262D-03-0.402D-03 0.620D-03 0.379D-02 0.119D-01
 Coeff-Com:  0.116D-01-0.229D-01-0.451D-01 0.463D-01 0.763D-01 0.133D+00
 Coeff-Com: -0.316D+00-0.974D+00 0.751D+00 0.132D+01
 Coeff:      0.122D-04-0.262D-03-0.402D-03 0.620D-03 0.379D-02 0.119D-01
 Coeff:      0.116D-01-0.229D-01-0.451D-01 0.463D-01 0.763D-01 0.133D+00
 Coeff:     -0.316D+00-0.974D+00 0.751D+00 0.132D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=2.28D-06 DE=-4.46D-11 OVMax= 1.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.50D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2900.77736838074     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 9.64D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77736838074     IErMin=17 ErrMin= 9.64D-08
 ErrMax= 9.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 8.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-06 0.121D-03 0.152D-03-0.879D-03-0.323D-02-0.426D-02
 Coeff-Com: -0.158D-02 0.357D-01 0.101D-01-0.654D-01-0.368D-01 0.189D+00
 Coeff-Com:  0.309D+00-0.348D+00-0.796D+00 0.526D+00 0.119D+01
 Coeff:     -0.587D-06 0.121D-03 0.152D-03-0.879D-03-0.323D-02-0.426D-02
 Coeff:     -0.158D-02 0.357D-01 0.101D-01-0.654D-01-0.368D-01 0.189D+00
 Coeff:      0.309D+00-0.348D+00-0.796D+00 0.526D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=1.89D-06 DE=-1.06D-10 OVMax= 7.67D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.73D-09    CP:  1.01D+00  1.05D+00  8.05D-01  1.13D+00  1.01D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.52D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.97D+00
 E= -2900.77736838070     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.77736838074     IErMin=18 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-13 BMatP= 2.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05 0.942D-04 0.128D-03-0.499D-03-0.202D-02-0.377D-02
 Coeff-Com: -0.240D-02 0.185D-01 0.120D-01-0.353D-01-0.288D-01 0.568D-01
 Coeff-Com:  0.179D+00 0.232D-01-0.460D+00-0.953D-02 0.494D+00 0.758D+00
 Coeff:     -0.214D-05 0.942D-04 0.128D-03-0.499D-03-0.202D-02-0.377D-02
 Coeff:     -0.240D-02 0.185D-01 0.120D-01-0.353D-01-0.288D-01 0.568D-01
 Coeff:      0.179D+00 0.232D-01-0.460D+00-0.953D-02 0.494D+00 0.758D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.34D-09 MaxDP=7.77D-07 DE= 3.18D-11 OVMax= 1.72D-06

 Error on total polarization charges =  0.01427
 SCF Done:  E(UBHandHLYP) =  -2900.77736838     A.U. after   18 cycles
            NFock= 18  Conv=0.43D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896585646577D+03 PE=-1.078881714455D+04 EE= 3.034113781326D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 18:20:21 2021, MaxMem=  4294967296 cpu:      5690.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.75208159D+02


 **** Warning!!: The largest beta MO coefficient is  0.74804150D+02

 Leave Link  801 at Wed May 12 18:20:21 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 18:20:24 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 18:20:24 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 18:29:50 2021, MaxMem=  4294967296 cpu:      8939.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.83D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.01D+01 5.38D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.61D-01 1.88D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.60D-03 9.61D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 8.64D-05 7.81D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 7.40D-07 5.41D-05.
     96 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 6.33D-09 7.23D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 6.07D-11 4.99D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 5.38D-13 4.32D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 8.10D-15 4.65D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 9.57D-16 1.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   757 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 19:19:47 2021, MaxMem=  4294967296 cpu:     47684.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Wed May 12 19:20:03 2021, MaxMem=  4294967296 cpu:       242.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 19:20:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 19:45:25 2021, MaxMem=  4294967296 cpu:      6891.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.40560899D+00 3.73360327D+00-6.00931689D-02
 Polarizability= 1.97402019D+02-6.02896409D-01 1.75071884D+02
                 7.28079322D+00 5.17532477D+00 1.57484817D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000835781   -0.000111443   -0.000321779
      2        6          -0.000049404    0.000569710    0.000353939
      3        6          -0.000187274   -0.000015599   -0.000271672
      4        1          -0.000165681   -0.000024031    0.000019051
      5        1          -0.000089592   -0.000216949    0.000062034
      6        1          -0.000019522    0.000316647    0.000328861
      7        7          -0.000273301   -0.000849259   -0.000087551
      8        1           0.000417540   -0.000055007    0.000513597
      9        1           0.000568684    0.000164974   -0.000383296
     10        1           0.000170819    0.000308893    0.000290250
     11        8           0.000173548    0.000281377   -0.000154471
     12        1          -0.000366710   -0.000353859   -0.000479628
     13        8           0.000425684    0.000476971    0.000196608
     14        1           0.000146334   -0.000001517   -0.000029517
     15        6           0.000072086   -0.000194488   -0.000084845
     16        8          -0.001753324    0.000311124   -0.000451761
     17        1          -0.000441716    0.000063209    0.000254837
     18        1           0.000106205   -0.000064573   -0.000058090
     19        1          -0.000053637    0.000004972    0.000000719
     20        6           0.001006026    0.000090233   -0.000244942
     21        1          -0.000102988   -0.000069190    0.000017757
     22        7          -0.000433344   -0.000210750    0.000272350
     23        6           0.000201412    0.000201440    0.000458559
     24        1           0.000361119    0.000022551   -0.000094509
     25        8           0.000368329   -0.000257357   -0.000065104
     26        1          -0.000040991    0.000270555   -0.000063497
     27        8          -0.001748191    0.000581659   -0.000632108
     28        1           0.001599461   -0.000733225    0.000935505
     29        1          -0.000002848   -0.000060908    0.000004799
     30        8          -0.000223569   -0.000428794    0.000601392
     31        1          -0.000037014    0.000408573   -0.000361109
     32        1           0.000714407   -0.000165144   -0.000032414
     33       29           0.000265825   -0.000360954   -0.000542633
     34       17           0.000227407    0.000100158    0.000048669
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001753324 RMS     0.000446189
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 19:45:25 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001752620 RMS     0.000401376
 Search for a local minimum.
 Step number   4 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40138D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0
     Eigenvalues ---    0.00040   0.00070   0.00091   0.00142   0.00192
     Eigenvalues ---    0.00230   0.00269   0.00279   0.00309   0.00397
     Eigenvalues ---    0.00474   0.00559   0.00811   0.00848   0.00929
     Eigenvalues ---    0.01148   0.01291   0.01356   0.01462   0.01594
     Eigenvalues ---    0.01954   0.02148   0.02670   0.02952   0.03458
     Eigenvalues ---    0.03549   0.04002   0.04358   0.04400   0.04601
     Eigenvalues ---    0.04753   0.04759   0.04859   0.04889   0.04960
     Eigenvalues ---    0.05299   0.05575   0.05794   0.05815   0.06085
     Eigenvalues ---    0.06302   0.06714   0.07368   0.08346   0.08918
     Eigenvalues ---    0.09493   0.10054   0.11853   0.12539   0.13033
     Eigenvalues ---    0.13188   0.13590   0.14240   0.14814   0.15164
     Eigenvalues ---    0.15899   0.16270   0.17132   0.17253   0.17762
     Eigenvalues ---    0.18434   0.18908   0.20698   0.24563   0.24958
     Eigenvalues ---    0.25009   0.27328   0.30502   0.30888   0.32923
     Eigenvalues ---    0.34356   0.35038   0.35793   0.35800   0.35893
     Eigenvalues ---    0.36099   0.36295   0.36662   0.36683   0.37851
     Eigenvalues ---    0.41291   0.44131   0.45188   0.47481   0.47498
     Eigenvalues ---    0.49843   0.51390   0.53991   0.55337   0.55752
     Eigenvalues ---    0.55832   0.57945   0.58074   0.82433   0.86563
     Eigenvalues ---    0.90128
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-7.30991383D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.67D-03 SmlDif=  1.00D-05
 RMS Error=  0.1698147627D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93997    0.06003
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.896
 Iteration  1 RMS(Cart)=  0.07191265 RMS(Int)=  0.00585299
 Iteration  2 RMS(Cart)=  0.00762546 RMS(Int)=  0.00109648
 Iteration  3 RMS(Cart)=  0.00019230 RMS(Int)=  0.00107906
 Iteration  4 RMS(Cart)=  0.00000107 RMS(Int)=  0.00107906
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00107906
 ITry= 1 IFail=0 DXMaxC= 4.02D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85664   0.00074  -0.00011   0.00027   0.00016   2.85680
    R2        2.45860  -0.00015  -0.00015  -0.00055  -0.00070   2.45790
    R3        2.29413  -0.00044   0.00006  -0.00027  -0.00021   2.29392
    R4        2.88582  -0.00039   0.00012   0.00013   0.00025   2.88607
    R5        2.77195  -0.00014   0.00001   0.00100   0.00101   2.77295
    R6        2.05030   0.00060  -0.00017   0.00139   0.00123   2.05153
    R7        2.04908   0.00008   0.00004   0.00042   0.00046   2.04953
    R8        2.04740   0.00017   0.00009   0.00035   0.00044   2.04784
    R9        2.04682   0.00008  -0.00002   0.00024   0.00022   2.04703
   R10        1.92584  -0.00032  -0.00003  -0.00029  -0.00039   1.92546
   R11        1.90520  -0.00029   0.00002  -0.00054  -0.00052   1.90468
   R12        3.82784  -0.00039  -0.00011   0.00393   0.00381   3.83166
   R13        3.62472   0.00013   0.00309  -0.01166  -0.00863   3.61609
   R14        1.81090  -0.00048  -0.00002  -0.00096  -0.00099   1.80991
   R15        2.04759   0.00006   0.00000   0.00047   0.00047   2.04805
   R16        2.04805   0.00003  -0.00001   0.00012   0.00010   2.04815
   R17        2.04732   0.00004  -0.00001   0.00000   0.00000   2.04732
   R18        2.88603   0.00002  -0.00008   0.00088   0.00080   2.88683
   R19        2.28524  -0.00163  -0.00018  -0.00199  -0.00218   2.28306
   R20        3.74631   0.00024  -0.00090   0.02409   0.02322   3.76953
   R21        1.90558  -0.00014   0.00002  -0.00024  -0.00022   1.90536
   R22        2.86407  -0.00057  -0.00020  -0.00213  -0.00229   2.86178
   R23        2.46981  -0.00067   0.00010  -0.00008   0.00002   2.46983
   R24        1.92272  -0.00019   0.00003   0.00052   0.00055   1.92327
   R25        3.60590  -0.00004   0.00024   0.02950   0.02973   3.63563
   R26        2.77922  -0.00060  -0.00012  -0.00122  -0.00127   2.77795
   R27        3.83139  -0.00022   0.00016   0.00625   0.00640   3.83779
   R28        2.05181   0.00026  -0.00008   0.00026   0.00018   2.05199
   R29        1.80973  -0.00027   0.00002  -0.00039  -0.00037   1.80936
   R30        1.81405  -0.00175  -0.00012  -0.00342  -0.00353   1.81051
   R31        1.79976  -0.00005   0.00000  -0.00012  -0.00012   1.79964
   R32        1.80723  -0.00019   0.00001   0.00098   0.00099   1.80822
   R33        1.79950  -0.00007   0.00000   0.00046   0.00046   1.79996
   R34        4.33878  -0.00015  -0.00052  -0.00637  -0.00689   4.33188
    A1        2.08644  -0.00017   0.00056   0.00024   0.00081   2.08725
    A2        2.11587   0.00064  -0.00072   0.00197   0.00125   2.11711
    A3        2.08051  -0.00048   0.00014  -0.00226  -0.00211   2.07839
    A4        1.91871  -0.00010  -0.00090  -0.00067  -0.00156   1.91714
    A5        1.87237   0.00008  -0.00072   0.00277   0.00205   1.87442
    A6        1.89003   0.00012   0.00135   0.00020   0.00153   1.89157
    A7        1.94816  -0.00038  -0.00003  -0.00198  -0.00200   1.94617
    A8        1.90969   0.00003   0.00011  -0.00042  -0.00031   1.90938
    A9        1.92376   0.00027   0.00020   0.00022   0.00041   1.92417
   A10        1.93570  -0.00008   0.00020  -0.00040  -0.00020   1.93550
   A11        1.90284   0.00004  -0.00001  -0.00080  -0.00081   1.90202
   A12        1.94325  -0.00057  -0.00010  -0.00081  -0.00091   1.94234
   A13        1.90178   0.00002   0.00008  -0.00084  -0.00075   1.90103
   A14        1.89503   0.00035  -0.00012   0.00288   0.00275   1.89778
   A15        1.88413   0.00025  -0.00005  -0.00002  -0.00007   1.88405
   A16        1.91376   0.00024  -0.00057   0.00139   0.00089   1.91465
   A17        1.92939   0.00030   0.00049  -0.00258  -0.00215   1.92724
   A18        1.97991  -0.00084  -0.00071   0.00223   0.00179   1.98170
   A19        1.87539  -0.00025   0.00038  -0.00459  -0.00414   1.87125
   A20        1.85884   0.00036   0.00012   0.00003  -0.00017   1.85867
   A21        1.90251   0.00021   0.00031   0.00323   0.00350   1.90601
   A22        1.98251  -0.00057   0.00012  -0.00226  -0.00214   1.98037
   A23        1.90172   0.00002   0.00007  -0.00110  -0.00103   1.90069
   A24        1.90147   0.00008   0.00003   0.00107   0.00110   1.90257
   A25        1.93547  -0.00019   0.00007  -0.00201  -0.00194   1.93353
   A26        1.88176   0.00003   0.00008   0.00123   0.00130   1.88306
   A27        1.90425  -0.00004   0.00002  -0.00081  -0.00080   1.90346
   A28        1.93807   0.00009  -0.00026   0.00166   0.00140   1.93947
   A29        2.44870   0.00000   0.00129  -0.00702  -0.00528   2.44343
   A30        2.12884   0.00018   0.00005   0.00012  -0.00004   2.12880
   A31        2.08603  -0.00041   0.00025  -0.00044  -0.00009   2.08594
   A32        2.06794   0.00023  -0.00031   0.00016  -0.00005   2.06789
   A33        2.81953  -0.00056   0.00225   0.01113   0.01337   2.83291
   A34        1.87000   0.00019  -0.00010  -0.00095  -0.00106   1.86893
   A35        1.91438  -0.00049  -0.00011  -0.00374  -0.00383   1.91056
   A36        1.89795   0.00038  -0.00049   0.00132   0.00091   1.89886
   A37        1.89690   0.00082  -0.00005   0.00344   0.00346   1.90036
   A38        1.88739  -0.00126  -0.00005  -0.00287  -0.00290   1.88448
   A39        1.99322   0.00035   0.00074   0.00260   0.00318   1.99640
   A40        1.91529   0.00034  -0.00037  -0.00288  -0.00326   1.91203
   A41        1.95197  -0.00055   0.00019  -0.00600  -0.00577   1.94620
   A42        1.90520   0.00018  -0.00013   0.00233   0.00219   1.90739
   A43        1.89233  -0.00004   0.00025   0.00085   0.00100   1.89333
   A44        1.88518  -0.00012   0.00020   0.00389   0.00413   1.88930
   A45        1.91268   0.00019  -0.00013   0.00213   0.00201   1.91469
   A46        1.97825  -0.00035  -0.00036  -0.00136  -0.00172   1.97653
   A47        1.70096  -0.00007   0.00059   0.01149   0.01119   1.71215
   A48        2.24010   0.00007  -0.00045   0.00158   0.00136   2.24147
   A49        1.86065  -0.00042  -0.00012   0.00138   0.00085   1.86150
   A50        2.49107   0.00059   0.00132  -0.01779  -0.01693   2.47414
   A51        1.69448   0.00033  -0.00076  -0.04920  -0.05561   1.63887
   A52        2.32344   0.00006  -0.00292  -0.11194  -0.11881   2.20462
   A53        1.87052  -0.00063  -0.00030  -0.01042  -0.01907   1.85144
   A54        1.65910   0.00022  -0.00022   0.00166   0.00144   1.66054
   A55        1.67031   0.00097  -0.00029   0.00359   0.00329   1.67360
   A56        3.14844   0.00082  -0.00329   0.04150   0.03865   3.18709
   A57        3.32941   0.00119  -0.00052   0.00525   0.00473   3.33414
   A58        2.84868   0.00027  -0.00531   0.03585   0.02988   2.87855
   A59        3.12059  -0.00028   0.00055   0.00101   0.00098   3.12157
    D1       -1.33898   0.00024  -0.00926   0.03756   0.02829  -1.31069
    D2        2.82270   0.00071  -0.00829   0.03866   0.03038   2.85308
    D3        0.74657   0.00028  -0.00885   0.03677   0.02793   0.77450
    D4        1.77325   0.00007  -0.00972   0.03566   0.02593   1.79918
    D5       -0.34826   0.00055  -0.00874   0.03675   0.02801  -0.32025
    D6       -2.42439   0.00012  -0.00930   0.03487   0.02556  -2.39882
    D7       -0.08726   0.00025  -0.00166   0.01112   0.00946  -0.07780
    D8        3.08310   0.00040  -0.00119   0.01291   0.01172   3.09482
    D9       -1.09709   0.00015   0.00334   0.01454   0.01789  -1.07921
   D10        3.09204   0.00015   0.00312   0.01634   0.01946   3.11150
   D11        1.01517   0.00016   0.00325   0.01737   0.02062   1.03579
   D12        0.97848  -0.00006   0.00186   0.01630   0.01816   0.99664
   D13       -1.11557  -0.00006   0.00164   0.01810   0.01974  -1.09583
   D14        3.09074  -0.00006   0.00177   0.01913   0.02090   3.11164
   D15        3.11258   0.00005   0.00217   0.01497   0.01714   3.12972
   D16        1.01853   0.00005   0.00195   0.01676   0.01871   1.03724
   D17       -1.05835   0.00006   0.00208   0.01779   0.01988  -1.03847
   D18       -1.63078  -0.00018   0.00578  -0.02767  -0.02179  -1.65257
   D19        2.58788  -0.00021   0.00537  -0.02132  -0.01596   2.57192
   D20        0.44477  -0.00010   0.00510  -0.02522  -0.02022   0.42455
   D21        2.54948   0.00012   0.00734  -0.02744  -0.02000   2.52948
   D22        0.48496   0.00009   0.00693  -0.02109  -0.01417   0.47079
   D23       -1.65815   0.00020   0.00666  -0.02499  -0.01843  -1.67658
   D24        0.42349   0.00015   0.00708  -0.02571  -0.01854   0.40495
   D25       -1.64104   0.00013   0.00667  -0.01936  -0.01271  -1.65375
   D26        2.49904   0.00024   0.00641  -0.02326  -0.01696   2.48208
   D27        1.91510  -0.00109  -0.00550  -0.04493  -0.05048   1.86462
   D28       -0.06748  -0.00055  -0.00441  -0.06615  -0.07070  -0.13818
   D29       -2.17995  -0.00051  -0.00492  -0.04756  -0.05248  -2.23243
   D30        2.12066   0.00004  -0.00384  -0.06878  -0.07270   2.04796
   D31       -0.14742  -0.00048  -0.00319  -0.05911  -0.06242  -0.20983
   D32       -2.13000   0.00007  -0.00210  -0.08033  -0.08263  -2.21263
   D33        2.28500   0.00012   0.00929   0.00688   0.01611   2.30112
   D34       -1.89134   0.00016   0.00824   0.00999   0.01819  -1.87315
   D35        0.12713   0.00016   0.00891   0.00624   0.01500   0.14214
   D36       -1.10514   0.00008   0.00019   0.00361   0.00383  -1.10131
   D37        0.99562  -0.00009   0.00037  -0.00116  -0.00081   0.99481
   D38        3.11517  -0.00008   0.00024  -0.00080  -0.00056   3.11461
   D39        3.08331   0.00019   0.00005   0.00674   0.00681   3.09012
   D40       -1.09911   0.00002   0.00023   0.00196   0.00217  -1.09694
   D41        1.02043   0.00003   0.00010   0.00233   0.00242   1.02285
   D42        1.01161   0.00012   0.00010   0.00473   0.00486   1.01647
   D43        3.11238  -0.00005   0.00028  -0.00004   0.00022   3.11259
   D44       -1.05127  -0.00005   0.00015   0.00032   0.00047  -1.05080
   D45       -3.04302   0.00004   0.00391   0.07949   0.08331  -2.95971
   D46        0.06877   0.00013   0.00355   0.07311   0.07659   0.14536
   D47        2.83099   0.00107   0.00227  -0.01765  -0.01541   2.81558
   D48        1.81958  -0.00022  -0.00216  -0.03233  -0.03449   1.78509
   D49       -0.31702   0.00027  -0.00232  -0.02370  -0.02602  -0.34303
   D50       -2.38835   0.00013  -0.00242  -0.02887  -0.03129  -2.41964
   D51       -1.29250  -0.00030  -0.00182  -0.02600  -0.02784  -1.32034
   D52        2.85408   0.00019  -0.00197  -0.01737  -0.01936   2.83472
   D53        0.78275   0.00004  -0.00207  -0.02254  -0.02463   0.75812
   D54        3.10408  -0.00019  -0.00107  -0.00739  -0.00847   3.09561
   D55       -0.06627  -0.00009  -0.00141  -0.01355  -0.01496  -0.08123
   D56        3.07850   0.00008  -0.00600   0.05466   0.04864   3.12714
   D57        1.01109   0.00013  -0.00580   0.05777   0.05191   1.06300
   D58       -1.16160  -0.00003  -0.00665   0.05424   0.04766  -1.11394
   D59        1.29111   0.00004  -0.00642  -0.09855  -0.11102   1.18009
   D60       -2.86967  -0.00051  -0.00959  -0.25341  -0.25694  -3.12661
   D61        0.51520   0.00001  -0.00207   0.00422   0.00212   0.51733
   D62        2.62932   0.00007  -0.00226  -0.00259  -0.00489   2.62443
   D63       -1.60002   0.00001  -0.00194   0.00377   0.00180  -1.59822
   D64        2.55440   0.00043  -0.00228   0.00296   0.00068   2.55508
   D65       -1.61467   0.00048  -0.00246  -0.00386  -0.00634  -1.62101
   D66        0.43918   0.00043  -0.00214   0.00250   0.00035   0.43953
   D67       -1.62010  -0.00035  -0.00188   0.00349   0.00159  -1.61851
   D68        0.49401  -0.00030  -0.00207  -0.00332  -0.00542   0.48859
   D69        2.54786  -0.00035  -0.00175   0.00303   0.00127   2.54913
   D70       -0.50346   0.00025   0.00243   0.02629   0.02868  -0.47478
   D71       -2.52843   0.00051   0.00282   0.02825   0.03102  -2.49741
   D72        1.64080   0.00014   0.00243   0.02424   0.02661   1.66741
   D73        0.18036  -0.00001  -0.00014   0.04041   0.04021   0.22057
   D74        2.51543  -0.00016  -0.00039   0.04905   0.04830   2.56373
   D75        2.43317  -0.00007  -0.00398  -0.16870  -0.17122   2.26195
         Item               Value     Threshold  Converged?
 Maximum Force            0.001753     0.000450     NO 
 RMS     Force            0.000401     0.000300     NO 
 Maximum Displacement     0.402309     0.001800     NO 
 RMS     Displacement     0.073691     0.001200     NO 
 Predicted change in Energy=-2.379694D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 19:45:28 2021, MaxMem=  4294967296 cpu:        45.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.327867    1.123774   -0.149503
      2          6           0        2.849641   -0.158653    0.457560
      3          6           0        3.781057   -0.858352   -0.530044
      4          1           0        3.251102   -1.127840   -1.437132
      5          1           0        4.170398   -1.758881   -0.069826
      6          1           0        4.621553   -0.227416   -0.792537
      7          7           0        1.688086   -0.993268    0.785319
      8          1           0        3.400783    0.089030    1.359488
      9          1           0        1.424962   -0.848628    1.758981
     10          1           0        1.915408   -1.969508    0.679618
     11          8           0        3.109752    2.159900   -0.232135
     12          1           0        3.964791    2.026160    0.178146
     13          8           0        1.200412    1.198503   -0.593115
     14          1           0       -3.171639   -1.633832   -0.177176
     15          6           0       -3.678395   -0.728659   -0.490939
     16          8           0       -1.165296    0.363917    1.337938
     17          1           0       -1.791995   -0.384321   -2.071034
     18          1           0       -4.047445   -0.864960   -1.500849
     19          1           0       -4.531459   -0.559750    0.155197
     20          6           0       -2.257650    0.709329    0.954445
     21          1           0       -1.248965    1.111108   -1.718755
     22          7           0       -1.543317    0.227235   -1.308948
     23          6           0       -2.723742    0.463682   -0.465340
     24          1           0       -3.907030    1.549925    1.385409
     25          8           0       -3.084551    1.276867    1.792498
     26          1           0       -3.247932    1.350243   -0.809343
     27          8           0        0.644800   -0.246840    3.399371
     28          1           0       -0.125248    0.188187    3.030998
     29          1           0        1.011557    0.348597    4.045802
     30          8           0       -0.627945    2.920631   -1.922038
     31          1           0        0.248747    2.726072   -1.591649
     32          1           0       -0.502989    3.385143   -2.744146
     33         29           0        0.045476   -0.566939   -0.324338
     34         17           0       -0.408095   -2.747653   -0.866146
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511752   0.000000
     3  C    2.487045   1.527244   0.000000
     4  H    2.753201   2.165722   1.084567   0.000000
     5  H    3.422129   2.140855   1.083669   1.764325   0.000000
     6  H    2.738649   2.169594   1.083243   1.761931   1.752494
     7  N    2.401058   1.467384   2.475663   2.720371   2.734832
     8  H    2.121060   1.085623   2.147666   3.053565   2.459679
     9  H    2.889276   2.049261   3.284952   3.691596   3.422062
    10  H    3.228925   2.049706   2.485678   2.640665   2.385583
    11  O    1.300665   2.432905   3.106323   3.504459   4.063023
    12  H    1.897676   2.468814   2.975853   3.614719   3.798724
    13  O    1.213891   2.380283   3.300660   3.213964   4.223833
    14  H    6.152213   6.231762   7.004703   6.564687   7.343886
    15  C    6.294702   6.621164   7.460682   7.005180   7.927310
    16  O    3.871957   4.143412   5.426758   5.425027   5.912503
    17  H    4.789561   5.290510   5.801574   5.136874   6.437730
    18  H    6.813648   7.204445   7.888469   7.303557   8.389270
    19  H    7.069474   7.398172   8.346056   7.964076   8.786971
    20  C    4.734705   5.204297   6.413058   6.280221   6.961393
    21  H    3.905950   4.811155   5.531087   5.034164   6.350220
    22  N    4.139343   4.750531   5.489458   4.983886   6.174675
    23  C    5.104335   5.683454   6.638100   6.259080   7.254335
    24  H    6.435177   7.030842   8.281029   8.147148   8.849335
    25  O    5.752310   6.249593   7.555788   7.506905   8.081973
    26  H    5.619271   6.407980   7.373099   6.983728   8.077447
    27  O    4.160025   3.677411   5.064618   5.564237   5.172179
    28  H    4.124158   3.948778   5.388458   5.752899   5.644356
    29  H    4.464769   4.063415   5.483177   6.103934   5.599834
    30  O    3.886824   5.219012   5.971403   5.627811   6.953604
    31  H    2.994976   4.391531   5.143181   4.887806   6.148991
    32  H    4.456423   5.835199   6.423593   6.014025   7.446711
    33  Cu   2.845766   2.939626   3.752572   3.439325   4.301218
    34  Cl   4.794477   4.366688   4.607756   4.042220   4.751251
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417804   0.000000
     8  H    2.494319   2.105794   0.000000
     9  H    4.136948   1.018907   2.223210   0.000000
    10  H    3.539116   1.007915   2.627953   1.631543   0.000000
    11  O    2.880776   3.605386   2.628016   3.981746   4.394287
    12  H    2.540112   3.830012   2.337980   4.148997   4.518497
    13  O    3.711767   2.634723   3.144077   3.126263   3.488174
    14  H    7.942953   4.995363   6.966083   5.049157   5.169606
    15  C    8.320537   5.522497   7.362571   5.578601   5.848123
    16  O    6.194853   3.207667   4.574396   2.890844   3.920331
    17  H    6.541618   4.543185   6.241593   5.023287   4.880957
    18  H    8.721220   6.175706   8.035404   6.369772   6.444383
    19  H    9.207946   6.266398   8.049329   6.175316   6.620010
    20  C    7.159111   4.300730   5.706724   4.078743   4.966499
    21  H    6.092003   4.396027   5.669249   4.804696   5.025500
    22  N    6.203145   4.039499   5.619944   4.402312   4.554432
    23  C    7.384986   4.811557   6.401575   4.886871   5.362188
    24  H    8.979928   6.175213   7.452450   5.858562   6.839980
    25  O    8.266154   5.380147   6.607421   4.985435   6.064408
    26  H    8.026087   5.692035   7.106328   5.767778   6.316473
    27  O    5.778151   2.911850   3.445196   1.913552   3.461082
    28  H    6.109358   3.118828   3.903418   2.257468   3.787996
    29  H    6.064107   3.590132   3.604451   2.614155   4.185900
    30  O    6.224404   5.292673   5.917518   5.654347   6.095139
    31  H    5.336956   4.642753   5.059499   5.038718   5.475845
    32  H    6.566604   6.035596   6.553137   6.474563   6.800227
    33  Cu   4.612479   2.027625   3.810990   2.514468   2.543968
    34  Cl   5.626221   3.193616   5.244785   3.722591   2.897164
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957763   0.000000
    13  O    2.167988   2.986914   0.000000
    14  H    7.338344   8.028103   5.225893   0.000000
    15  C    7.381713   8.151994   5.246632   1.083784   0.000000
    16  O    4.895581   5.515974   3.165765   3.211227   3.294569
    17  H    5.820801   6.633990   3.693788   2.655447   2.484708
    18  H    7.873047   8.681793   5.711555   1.763608   1.083833
    19  H    8.120014   8.881089   6.042001   1.764436   1.083394
    20  C    5.685168   6.407454   3.820003   2.757960   2.485048
    21  H    4.723179   5.623061   2.697063   3.688880   3.285484
    22  N    5.152259   5.982210   2.997303   2.719542   2.478191
    23  C    6.079572   6.898688   3.994405   2.164073   1.527643
    24  H    7.226600   7.978086   5.488535   3.621985   2.960558
    25  O    6.576342   7.270543   4.904915   3.515589   3.096590
    26  H    6.434971   7.311318   4.456180   3.051255   2.146745
    27  O    5.005619   5.154140   4.282250   5.411158   5.835810
    28  H    5.000091   5.314634   3.989023   4.784624   5.086207
    29  H    5.097449   5.147289   4.719911   6.265995   6.613483
    30  O    4.171913   5.128750   2.841593   5.500732   4.966951
    31  H    3.217790   4.175049   2.058204   5.719138   5.345014
    32  H    4.567638   5.508873   3.508547   6.237078   5.664231
    33  Cu   4.102918   4.726276   2.126711   3.392602   3.731103
    34  Cl   6.071350   6.557589   4.270127   3.058178   3.861603
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.545942   0.000000
    18  H    4.227959   2.375538   0.000000
    19  H    3.685525   3.534339   1.752117   0.000000
    20  C    1.208145   3.250605   3.422020   2.723889   0.000000
    21  H    3.147804   1.629506   3.432756   4.132582   2.885286
    22  N    2.677235   1.008274   2.738680   3.419366   2.421907
    23  C    2.385481   2.040959   2.142372   2.168023   1.514389
    24  H    2.987637   4.490176   3.765883   2.520726   1.900733
    25  O    2.173394   4.399674   4.044839   2.854376   1.306980
    26  H    3.149766   2.592360   2.454491   2.495167   2.121881
    27  O    2.810512   5.990175   6.812590   6.116881   3.913583
    28  H    1.994751   5.397827   6.085260   5.314540   3.021721
    29  H    3.474400   6.768512   7.604707   6.832783   4.513793
    30  O    4.177675   3.507124   5.118699   5.627200   3.977430
    31  H    4.020170   3.750864   5.600091   6.057927   4.102666
    32  H    5.121510   4.040232   5.672066   6.340107   4.890644
    33  Cu   2.257348   2.541770   4.269075   4.601994   2.927206
    34  Cl   3.887571   2.992035   4.146354   4.778305   4.322746
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017751   0.000000
    23  C    2.040877   1.470028   0.000000
    24  H    4.110195   3.820498   2.450585   0.000000
    25  O    3.965571   3.618853   2.426785   0.957472   0.000000
    26  H    2.209091   2.101538   1.085865   2.300266   2.607998
    27  O    5.623663   5.213527   5.175703   5.291838   4.337254
    28  H    4.967361   4.565914   4.364911   4.343289   3.387710
    29  H    6.238710   5.934262   5.857995   5.719560   4.766252
    30  O    1.923893   2.910011   3.542729   4.854940   4.747067
    31  H    2.206220   3.087977   3.901624   5.245634   4.966238
    32  H    2.603678   3.621389   4.319680   5.657628   5.629425
    33  Cu   2.536892   2.030870   2.958147   4.798609   4.204484
    34  Cl   4.040302   3.214773   3.979389   5.981741   5.516209
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.951244   0.000000
    28  H    5.084265   0.958081   0.000000
    29  H    6.535975   0.952329   1.532281   0.000000
    30  O    3.250928   6.322194   5.679041   6.702122   0.000000
    31  H    3.838186   5.822829   5.286737   6.165640   0.956870
    32  H    3.926702   7.228521   6.611770   7.590643   0.952496
    33  Cu   3.841530   3.785189   3.443492   4.568331   3.894776
    34  Cl   4.986046   5.055422   4.887421   5.977409   5.769982
                   31         32         33         34
    31  H    0.000000
    32  H    1.525691   0.000000
    33  Cu   3.534305   4.666394   0.000000
    34  Cl   5.560527   6.414599   2.292335   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.336891    1.125067   -0.081395
      2          6           0        2.855092   -0.199790    0.430086
      3          6           0        3.780265   -0.830483   -0.608546
      4          1           0        3.246208   -1.031916   -1.530767
      5          1           0        4.167207   -1.763339   -0.215616
      6          1           0        4.622620   -0.185741   -0.828002
      7          7           0        1.691015   -1.051066    0.701143
      8          1           0        3.410225   -0.019821    1.345519
      9          1           0        1.431682   -0.975712    1.683610
     10          1           0        1.913775   -2.018102    0.524755
     11          8           0        3.122970    2.161260   -0.092131
     12          1           0        3.978752    1.994895    0.304441
     13          8           0        1.208334    1.236079   -0.514485
     14          1           0       -3.174531   -1.600994   -0.287637
     15          6           0       -3.678391   -0.673554   -0.533742
     16          8           0       -1.154671    0.274500    1.359987
     17          1           0       -1.795663   -0.224223   -2.091694
     18          1           0       -4.051304   -0.735410   -1.549519
     19          1           0       -4.528615   -0.548050    0.125886
     20          6           0       -2.246763    0.651029    1.006188
     21          1           0       -1.245041    1.239794   -1.634793
     22          7           0       -1.541874    0.329958   -1.288519
     23          6           0       -2.718520    0.509965   -0.425916
     24          1           0       -3.891090    1.465186    1.502297
     25          8           0       -3.068479    1.160227    1.885788
     26          1           0       -3.239992    1.421086   -0.703457
     27          8           0        0.659457   -0.490211    3.365763
     28          1           0       -0.109898   -0.026699    3.032339
     29          1           0        1.030879    0.055725    4.052006
     30          8           0       -0.616877    3.056703   -1.709719
     31          1           0        0.260036    2.835331   -1.397279
     32          1           0       -0.492587    3.578590   -2.496760
     33         29           0        0.046666   -0.539396   -0.369171
     34         17           0       -0.418075   -2.673662   -1.064673
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4523786      0.2924882      0.2665716
 Leave Link  202 at Wed May 12 19:45:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.7889067470 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2627
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    341.970 Ang**2
 GePol: Cavity volume                                =    358.403 Ang**3
 Leave Link  301 at Wed May 12 19:45:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  6.98D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 19:45:32 2021, MaxMem=  4294967296 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 19:45:32 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999230   -0.039075    0.003624    0.000301 Ang=  -4.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39741382014    
 Leave Link  401 at Wed May 12 19:45:37 2021, MaxMem=  4294967296 cpu:        71.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20703387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2599.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.24D-15 for   2281   1456.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2599.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.24D-12 for   2131   2071.
 E= -2900.76481985072    
 DIIS: error= 3.78D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.76481985072     IErMin= 1 ErrMin= 3.78D-03
 ErrMax= 3.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-02 BMatP= 4.16D-02
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.35D-03 MaxDP=1.61D-01              OVMax= 3.08D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  1.00D+00
 E= -2900.77701914762     Delta-E=       -0.012199296899 Rises=F Damp=F
 DIIS: error= 6.77D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77701914762     IErMin= 2 ErrMin= 6.77D-04
 ErrMax= 6.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.16D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.20D-02 DE=-1.22D-02 OVMax= 6.42D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.00D+00  1.07D+00
 E= -2900.77739518133     Delta-E=       -0.000376033707 Rises=F Damp=F
 DIIS: error= 4.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77739518133     IErMin= 3 ErrMin= 4.61D-04
 ErrMax= 4.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-04 BMatP= 1.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03
 Coeff-Com: -0.610D-01 0.468D+00 0.593D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.608D-01 0.466D+00 0.595D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.15D-05 MaxDP=1.06D-02 DE=-3.76D-04 OVMax= 2.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.73D-05    CP:  1.00D+00  1.07D+00  8.50D-01
 E= -2900.77747233741     Delta-E=       -0.000077156083 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77747233741     IErMin= 4 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 4.65D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com:  0.142D-02-0.472D-01 0.176D+00 0.870D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.142D-02-0.471D-01 0.176D+00 0.870D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.60D-03 DE=-7.72D-05 OVMax= 8.14D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.87D-06    CP:  1.00D+00  1.06D+00  9.15D-01  1.01D+00
 E= -2900.77748075858     Delta-E=       -0.000008421165 Rises=F Damp=F
 DIIS: error= 5.39D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77748075858     IErMin= 5 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 3.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-02-0.392D-01 0.249D-01 0.264D+00 0.747D+00
 Coeff:      0.327D-02-0.392D-01 0.249D-01 0.264D+00 0.747D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.83D-06 MaxDP=4.28D-04 DE=-8.42D-06 OVMax= 4.36D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  1.00D+00  1.06D+00  9.29D-01  1.03D+00  9.40D-01
 E= -2900.77748177868     Delta-E=       -0.000001020105 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77748177868     IErMin= 6 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-02-0.153D-01-0.150D-01 0.887D-02 0.413D+00 0.607D+00
 Coeff:      0.165D-02-0.153D-01-0.150D-01 0.887D-02 0.413D+00 0.607D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.18D-04 DE=-1.02D-06 OVMax= 3.73D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.00D+00  1.06D+00  9.34D-01  1.04D+00  9.97D-01
                    CP:  1.09D+00
 E= -2900.77748243628     Delta-E=       -0.000000657602 Rises=F Damp=F
 DIIS: error= 4.51D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77748243628     IErMin= 7 ErrMin= 4.51D-05
 ErrMax= 4.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-03 0.955D-02-0.753D-02-0.695D-01-0.171D+00 0.481D-01
 Coeff-Com:  0.119D+01
 Coeff:     -0.735D-03 0.955D-02-0.753D-02-0.695D-01-0.171D+00 0.481D-01
 Coeff:      0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.24D-04 DE=-6.58D-07 OVMax= 6.49D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.00D+00  1.06D+00  9.35D-01  1.04D+00  1.05D+00
                    CP:  1.31D+00  1.48D+00
 E= -2900.77748328232     Delta-E=       -0.000000846034 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77748328232     IErMin= 8 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 4.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02 0.158D-01 0.396D-02-0.528D-01-0.358D+00-0.341D+00
 Coeff-Com:  0.799D+00 0.934D+00
 Coeff:     -0.149D-02 0.158D-01 0.396D-02-0.528D-01-0.358D+00-0.341D+00
 Coeff:      0.799D+00 0.934D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=2.74D-04 DE=-8.46D-07 OVMax= 7.62D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.07D-07    CP:  1.00D+00  1.06D+00  9.35D-01  1.04D+00  1.08D+00
                    CP:  1.52D+00  2.18D+00  1.81D+00
 E= -2900.77748410233     Delta-E=       -0.000000820014 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77748410233     IErMin= 9 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-05-0.266D-02 0.120D-01 0.564D-01 0.153D-01-0.260D+00
 Coeff-Com: -0.117D+01 0.496D+00 0.185D+01
 Coeff:      0.818D-05-0.266D-02 0.120D-01 0.564D-01 0.153D-01-0.260D+00
 Coeff:     -0.117D+01 0.496D+00 0.185D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=5.92D-04 DE=-8.20D-07 OVMax= 1.70D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.00D+00  1.06D+00  9.36D-01  1.05D+00  1.12D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2900.77748526628     Delta-E=       -0.000001163954 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77748526628     IErMin=10 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-03-0.114D-01 0.453D-02 0.658D-01 0.226D+00 0.528D-01
 Coeff-Com: -0.121D+01-0.240D+00 0.112D+01 0.994D+00
 Coeff:      0.911D-03-0.114D-01 0.453D-02 0.658D-01 0.226D+00 0.528D-01
 Coeff:     -0.121D+01-0.240D+00 0.112D+01 0.994D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=4.11D-04 DE=-1.16D-06 OVMax= 1.19D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.00D+00  1.06D+00  9.37D-01  1.05D+00  1.17D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2900.77748556966     Delta-E=       -0.000000303378 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77748556966     IErMin=11 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 7.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-03-0.222D-02-0.469D-03 0.810D-02 0.459D-01 0.351D-01
 Coeff-Com: -0.884D-01-0.127D+00-0.167D-02 0.202D+00 0.928D+00
 Coeff:      0.201D-03-0.222D-02-0.469D-03 0.810D-02 0.459D-01 0.351D-01
 Coeff:     -0.884D-01-0.127D+00-0.167D-02 0.202D+00 0.928D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=6.68D-05 DE=-3.03D-07 OVMax= 2.14D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.18D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.14D+00
 E= -2900.77748558171     Delta-E=       -0.000000012049 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77748558171     IErMin=12 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 6.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-04 0.116D-02-0.874D-03-0.811D-02-0.235D-01 0.359D-03
 Coeff-Com:  0.184D+00-0.894D-02-0.191D+00-0.103D+00 0.340D+00 0.810D+00
 Coeff:     -0.836D-04 0.116D-02-0.874D-03-0.811D-02-0.235D-01 0.359D-03
 Coeff:      0.184D+00-0.894D-02-0.191D+00-0.103D+00 0.340D+00 0.810D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.78D-05 DE=-1.20D-08 OVMax= 6.58D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.17D+00  1.22D+00
 E= -2900.77748558435     Delta-E=       -0.000000002635 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77748558435     IErMin=13 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-04 0.363D-03 0.130D-03-0.127D-02-0.810D-02-0.630D-02
 Coeff-Com:  0.112D-01 0.213D-01 0.104D-01-0.364D-01-0.200D+00-0.340D-02
 Coeff-Com:  0.121D+01
 Coeff:     -0.324D-04 0.363D-03 0.130D-03-0.127D-02-0.810D-02-0.630D-02
 Coeff:      0.112D-01 0.213D-01 0.104D-01-0.364D-01-0.200D+00-0.340D-02
 Coeff:      0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.66D-08 MaxDP=1.32D-05 DE=-2.63D-09 OVMax= 4.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.29D-08    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.17D+00  1.41D+00  1.37D+00
 E= -2900.77748558642     Delta-E=       -0.000000002075 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77748558642     IErMin=14 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-04-0.709D-03 0.512D-03 0.488D-02 0.151D-01-0.347D-03
 Coeff-Com: -0.113D+00 0.296D-02 0.118D+00 0.660D-01-0.203D+00-0.512D+00
 Coeff-Com: -0.661D-01 0.169D+01
 Coeff:      0.502D-04-0.709D-03 0.512D-03 0.488D-02 0.151D-01-0.347D-03
 Coeff:     -0.113D+00 0.296D-02 0.118D+00 0.660D-01-0.203D+00-0.512D+00
 Coeff:     -0.661D-01 0.169D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.44D-05 DE=-2.08D-09 OVMax= 6.61D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.63D-08    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.18D+00  1.61D+00  1.85D+00  2.36D+00
 E= -2900.77748558898     Delta-E=       -0.000000002557 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77748558898     IErMin=15 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 7.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D-04-0.779D-03 0.159D-03 0.417D-02 0.172D-01 0.621D-02
 Coeff-Com: -0.811D-01-0.147D-01 0.582D-01 0.751D-01 0.743D-01-0.302D+00
 Coeff-Com: -0.121D+01 0.970D+00 0.141D+01
 Coeff:      0.615D-04-0.779D-03 0.159D-03 0.417D-02 0.172D-01 0.621D-02
 Coeff:     -0.811D-01-0.147D-01 0.582D-01 0.751D-01 0.743D-01-0.302D+00
 Coeff:     -0.121D+01 0.970D+00 0.141D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=1.47D-05 DE=-2.56D-09 OVMax= 8.80D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.39D-08    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.20D+00  1.80D+00  2.35D+00  3.00D+00  2.21D+00
 E= -2900.77748559131     Delta-E=       -0.000000002327 Rises=F Damp=F
 DIIS: error= 7.68D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77748559131     IErMin=16 ErrMin= 7.68D-07
 ErrMax= 7.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 4.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04 0.226D-03-0.301D-03-0.188D-02-0.468D-02 0.314D-02
 Coeff-Com:  0.483D-01-0.282D-02-0.667D-01-0.181D-01 0.177D+00 0.243D+00
 Coeff-Com: -0.454D+00-0.757D+00 0.558D+00 0.128D+01
 Coeff:     -0.140D-04 0.226D-03-0.301D-03-0.188D-02-0.468D-02 0.314D-02
 Coeff:      0.483D-01-0.282D-02-0.667D-01-0.181D-01 0.177D+00 0.243D+00
 Coeff:     -0.454D+00-0.757D+00 0.558D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.19D-05 DE=-2.33D-09 OVMax= 6.88D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.09D-08    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.20D+00  1.90D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2900.77748559208     Delta-E=       -0.000000000769 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77748559208     IErMin=17 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-04 0.243D-03-0.168D-03-0.163D-02-0.533D-02 0.623D-03
 Coeff-Com:  0.371D-01 0.159D-02-0.424D-01-0.218D-01 0.718D-01 0.170D+00
 Coeff-Com: -0.663D-02-0.524D+00 0.138D-01 0.601D+00 0.706D+00
 Coeff:     -0.173D-04 0.243D-03-0.168D-03-0.163D-02-0.533D-02 0.623D-03
 Coeff:      0.371D-01 0.159D-02-0.424D-01-0.218D-01 0.718D-01 0.170D+00
 Coeff:     -0.663D-02-0.524D+00 0.138D-01 0.601D+00 0.706D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=2.49D-06 DE=-7.69D-10 OVMax= 1.33D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.20D+00  1.92D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.33D+00
 E= -2900.77748559212     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77748559212     IErMin=18 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 3.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05 0.312D-04 0.907D-05-0.147D-03-0.796D-03-0.301D-03
 Coeff-Com:  0.176D-02 0.150D-02-0.329D-03-0.316D-02-0.124D-01 0.471D-02
 Coeff-Com:  0.813D-01 0.270D-02-0.109D+00-0.903D-01 0.219D+00 0.905D+00
 Coeff:     -0.261D-05 0.312D-04 0.907D-05-0.147D-03-0.796D-03-0.301D-03
 Coeff:      0.176D-02 0.150D-02-0.329D-03-0.316D-02-0.124D-01 0.471D-02
 Coeff:      0.813D-01 0.270D-02-0.109D+00-0.903D-01 0.219D+00 0.905D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.44D-06 DE=-4.00D-11 OVMax= 3.60D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.86D-09    CP:  1.00D+00  1.06D+00  9.38D-01  1.05D+00  1.19D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.20D+00  1.92D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.44D+00  1.17D+00
 E= -2900.77748559208     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.77748559212     IErMin=19 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 6.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-05-0.502D-04 0.390D-04 0.346D-03 0.106D-02-0.648D-04
 Coeff-Com: -0.867D-02 0.761D-03 0.909D-02 0.461D-02-0.188D-01-0.376D-01
 Coeff-Com:  0.149D-01 0.123D+00-0.231D-01-0.159D+00-0.122D+00 0.176D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.351D-05-0.502D-04 0.390D-04 0.346D-03 0.106D-02-0.648D-04
 Coeff:     -0.867D-02 0.761D-03 0.909D-02 0.461D-02-0.188D-01-0.376D-01
 Coeff:      0.149D-01 0.123D+00-0.231D-01-0.159D+00-0.122D+00 0.176D+00
 Coeff:      0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.21D-09 MaxDP=8.78D-07 DE= 3.55D-11 OVMax= 1.18D-06

 Error on total polarization charges =  0.01428
 SCF Done:  E(UBHandHLYP) =  -2900.77748559     A.U. after   19 cycles
            NFock= 19  Conv=0.72D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896600761155D+03 PE=-1.078759351167D+04 EE= 3.033426358174D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 19:52:00 2021, MaxMem=  4294967296 cpu:      6061.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.76578990D+02


 **** Warning!!: The largest beta MO coefficient is  0.76782553D+02

 Leave Link  801 at Wed May 12 19:52:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 19:52:01 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 19:52:01 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 20:01:28 2021, MaxMem=  4294967296 cpu:      8991.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.76D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.97D+00 5.23D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.51D-01 1.80D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.23D-03 9.85D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 8.01D-05 7.78D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.79D-07 5.02D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.92D-09 6.45D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.55D-11 4.97D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.74D-13 3.83D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.14D-15 4.60D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.76D-16 1.98D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   759 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 20:51:33 2021, MaxMem=  4294967296 cpu:     47683.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed May 12 20:51:59 2021, MaxMem=  4294967296 cpu:       389.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 20:51:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 20:59:00 2021, MaxMem=  4294967296 cpu:      6660.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.50501587D+00 3.57621915D+00 2.72714625D-01
 Polarizability= 1.96729503D+02-1.53352451D+00 1.74444505D+02
                 7.29599552D+00 6.16350107D+00 1.58574933D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016933   -0.000059496   -0.000186784
      2        6          -0.000182141   -0.000014176    0.000226610
      3        6          -0.000214184   -0.000152138   -0.000188567
      4        1          -0.000191503   -0.000017534   -0.000017971
      5        1          -0.000029003    0.000054844   -0.000025251
      6        1          -0.000065698    0.000168803    0.000037105
      7        7           0.000024485   -0.000088346   -0.000021077
      8        1           0.000072914    0.000107795    0.000222297
      9        1           0.000124189    0.000026038    0.000007799
     10        1           0.000049140    0.000113492    0.000069075
     11        8           0.000057567   -0.000076534   -0.000101452
     12        1           0.000185906   -0.000025019   -0.000033098
     13        8          -0.000002753   -0.000063579    0.000091747
     14        1          -0.000053908    0.000019948   -0.000034213
     15        6           0.000068153   -0.000091740   -0.000024215
     16        8          -0.000050952   -0.000037390   -0.000189017
     17        1          -0.000070395   -0.000014665    0.000034638
     18        1          -0.000022547    0.000001830    0.000000067
     19        1          -0.000101390   -0.000011820    0.000071098
     20        6          -0.000081300   -0.000062677   -0.000057802
     21        1          -0.000207440   -0.000046353    0.000108806
     22        7           0.000057012   -0.000078872    0.000049976
     23        6           0.000051952   -0.000072237    0.000070868
     24        1           0.000021299   -0.000028467    0.000039008
     25        8           0.000106842    0.000044747   -0.000062580
     26        1           0.000079497    0.000112604   -0.000029942
     27        8          -0.000194851    0.000006429   -0.000034754
     28        1           0.000139503   -0.000042783    0.000120169
     29        1           0.000020351   -0.000006746    0.000046655
     30        8           0.000839782    0.000058658   -0.000519784
     31        1          -0.000049845   -0.000157770    0.000638356
     32        1          -0.000604085    0.000219861   -0.000242317
     33       29           0.000095926    0.000108981   -0.000005893
     34       17           0.000144410    0.000104311   -0.000059559
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000839782 RMS     0.000163280
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 20:59:01 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000696022 RMS     0.000161438
 Search for a local minimum.
 Step number   5 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16144D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.17D-04 DEPred=-2.38D-04 R= 4.93D-01
 Trust test= 4.93D-01 RLast= 4.47D-01 DXMaxT set to 1.50D-01
 ITU=  0  0 -1  0  0
     Eigenvalues ---    0.00035   0.00051   0.00070   0.00151   0.00221
     Eigenvalues ---    0.00224   0.00239   0.00248   0.00264   0.00293
     Eigenvalues ---    0.00418   0.00492   0.00698   0.00843   0.00969
     Eigenvalues ---    0.01107   0.01204   0.01376   0.01406   0.01453
     Eigenvalues ---    0.01997   0.02416   0.02764   0.02970   0.03384
     Eigenvalues ---    0.03582   0.03713   0.04333   0.04425   0.04647
     Eigenvalues ---    0.04724   0.04747   0.04810   0.04890   0.05046
     Eigenvalues ---    0.05331   0.05529   0.05739   0.05800   0.05922
     Eigenvalues ---    0.06305   0.06632   0.07281   0.08160   0.08951
     Eigenvalues ---    0.09874   0.10139   0.11467   0.12150   0.12983
     Eigenvalues ---    0.13069   0.13655   0.14096   0.14396   0.14769
     Eigenvalues ---    0.15665   0.16166   0.17117   0.17350   0.17612
     Eigenvalues ---    0.18342   0.18566   0.21381   0.24472   0.24659
     Eigenvalues ---    0.25053   0.27159   0.30431   0.30837   0.32731
     Eigenvalues ---    0.34189   0.35155   0.35688   0.35769   0.35868
     Eigenvalues ---    0.35942   0.36066   0.36582   0.36604   0.38065
     Eigenvalues ---    0.42468   0.44201   0.45815   0.47509   0.47583
     Eigenvalues ---    0.49828   0.52069   0.54596   0.55427   0.55554
     Eigenvalues ---    0.55897   0.57945   0.57954   0.83063   0.87185
     Eigenvalues ---    0.91313
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-1.79813682D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.67D-03 SmlDif=  1.00D-05
 RMS Error=  0.9727188240D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92915    0.11117   -0.04032
 Iteration  1 RMS(Cart)=  0.02857904 RMS(Int)=  0.00038705
 Iteration  2 RMS(Cart)=  0.00068921 RMS(Int)=  0.00010104
 Iteration  3 RMS(Cart)=  0.00000037 RMS(Int)=  0.00010104
 ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85680  -0.00017   0.00007  -0.00017  -0.00010   2.85670
    R2        2.45790   0.00008   0.00016   0.00053   0.00069   2.45859
    R3        2.29392  -0.00004  -0.00003  -0.00049  -0.00052   2.29340
    R4        2.88607  -0.00022  -0.00011   0.00020   0.00008   2.88616
    R5        2.77295  -0.00034  -0.00008  -0.00069  -0.00077   2.77218
    R6        2.05153   0.00024   0.00004   0.00061   0.00064   2.05217
    R7        2.04953   0.00011  -0.00006   0.00004  -0.00002   2.04951
    R8        2.04784  -0.00007  -0.00010  -0.00007  -0.00017   2.04767
    R9        2.04703   0.00004   0.00000  -0.00001  -0.00001   2.04702
   R10        1.92546  -0.00002   0.00005   0.00021   0.00038   1.92584
   R11        1.90468  -0.00011   0.00002  -0.00007  -0.00005   1.90463
   R12        3.83166  -0.00015  -0.00019  -0.00098  -0.00110   3.83055
   R13        3.61609   0.00000  -0.00170  -0.00093  -0.00251   3.61358
   R14        1.80991   0.00016   0.00009   0.00017   0.00025   1.81016
   R15        2.04805  -0.00005  -0.00003   0.00014   0.00011   2.04816
   R16        2.04815   0.00001   0.00000  -0.00003  -0.00003   2.04812
   R17        2.04732   0.00011   0.00000   0.00030   0.00031   2.04762
   R18        2.88683   0.00014   0.00000   0.00023   0.00024   2.88707
   R19        2.28306  -0.00002   0.00029   0.00020   0.00045   2.28352
   R20        3.76953   0.00014  -0.00097   0.01726   0.01619   3.78572
   R21        1.90536   0.00000   0.00000  -0.00004  -0.00004   1.90532
   R22        2.86178  -0.00013   0.00031  -0.00101  -0.00082   2.86096
   R23        2.46983  -0.00009  -0.00008  -0.00073  -0.00080   2.46903
   R24        1.92327   0.00007  -0.00006  -0.00002  -0.00008   1.92319
   R25        3.63563   0.00020  -0.00228   0.00310   0.00082   3.63645
   R26        2.77795  -0.00013   0.00018  -0.00033  -0.00024   2.77771
   R27        3.83779  -0.00007  -0.00057   0.00013  -0.00039   3.83740
   R28        2.05199   0.00006   0.00005   0.00008   0.00013   2.05211
   R29        1.80936  -0.00004   0.00001  -0.00003  -0.00002   1.80934
   R30        1.81051  -0.00009   0.00034  -0.00087  -0.00058   1.80994
   R31        1.79964   0.00003   0.00001   0.00008   0.00008   1.79972
   R32        1.80822   0.00021  -0.00008   0.00007  -0.00001   1.80821
   R33        1.79996   0.00023  -0.00003  -0.00005  -0.00008   1.79988
   R34        4.33188  -0.00011   0.00088  -0.00002   0.00086   4.33275
    A1        2.08725  -0.00019  -0.00048  -0.00036  -0.00084   2.08641
    A2        2.11711   0.00000   0.00045  -0.00030   0.00015   2.11727
    A3        2.07839   0.00019   0.00004   0.00055   0.00059   2.07898
    A4        1.91714  -0.00031   0.00078  -0.00552  -0.00474   1.91240
    A5        1.87442   0.00039   0.00039   0.00111   0.00149   1.87591
    A6        1.89157  -0.00007  -0.00112   0.00254   0.00142   1.89299
    A7        1.94617  -0.00045   0.00016  -0.00239  -0.00224   1.94393
    A8        1.90938   0.00031  -0.00006   0.00241   0.00235   1.91173
    A9        1.92417   0.00013  -0.00018   0.00189   0.00172   1.92589
   A10        1.93550  -0.00018  -0.00014  -0.00151  -0.00165   1.93386
   A11        1.90202   0.00007   0.00007   0.00102   0.00109   1.90311
   A12        1.94234  -0.00021   0.00014  -0.00129  -0.00115   1.94119
   A13        1.90103   0.00006  -0.00001   0.00053   0.00052   1.90155
   A14        1.89778   0.00017  -0.00010   0.00057   0.00047   1.89825
   A15        1.88405   0.00010   0.00004   0.00077   0.00081   1.88487
   A16        1.91465   0.00047   0.00037   0.00372   0.00408   1.91874
   A17        1.92724  -0.00017  -0.00022  -0.00234  -0.00223   1.92502
   A18        1.98170  -0.00044   0.00040  -0.00412  -0.00416   1.97754
   A19        1.87125  -0.00011   0.00001  -0.00237  -0.00246   1.86879
   A20        1.85867   0.00013  -0.00008   0.00647   0.00667   1.86534
   A21        1.90601   0.00015  -0.00048  -0.00099  -0.00158   1.90443
   A22        1.98037   0.00006   0.00006   0.00103   0.00109   1.98146
   A23        1.90069  -0.00003   0.00002   0.00006   0.00008   1.90077
   A24        1.90257  -0.00004  -0.00010  -0.00069  -0.00080   1.90178
   A25        1.93353   0.00005   0.00009   0.00007   0.00016   1.93369
   A26        1.88306  -0.00002  -0.00015   0.00010  -0.00005   1.88301
   A27        1.90346  -0.00001   0.00004  -0.00015  -0.00010   1.90335
   A28        1.93947   0.00004   0.00009   0.00060   0.00070   1.94017
   A29        2.44343  -0.00021  -0.00059  -0.01635  -0.01696   2.42647
   A30        2.12880   0.00001  -0.00003  -0.00068  -0.00089   2.12792
   A31        2.08594  -0.00009  -0.00018  -0.00047  -0.00056   2.08537
   A32        2.06789   0.00009   0.00024   0.00117   0.00149   2.06938
   A33        2.83291   0.00028  -0.00263   0.01104   0.00841   2.84132
   A34        1.86893  -0.00004   0.00015  -0.00001   0.00012   1.86906
   A35        1.91056  -0.00007   0.00035  -0.00015   0.00024   1.91079
   A36        1.89886   0.00011   0.00030  -0.00167  -0.00137   1.89749
   A37        1.90036   0.00015  -0.00021   0.00167   0.00146   1.90181
   A38        1.88448  -0.00009   0.00024   0.00116   0.00145   1.88594
   A39        1.99640  -0.00006  -0.00078  -0.00093  -0.00178   1.99463
   A40        1.91203   0.00001   0.00051   0.00030   0.00091   1.91294
   A41        1.94620   0.00008   0.00027  -0.00044  -0.00012   1.94608
   A42        1.90739   0.00000  -0.00005   0.00075   0.00065   1.90804
   A43        1.89333  -0.00011  -0.00026  -0.00076  -0.00120   1.89213
   A44        1.88930   0.00006  -0.00045   0.00009  -0.00033   1.88897
   A45        1.91469  -0.00004  -0.00005   0.00007   0.00008   1.91477
   A46        1.97653   0.00003   0.00039   0.00004   0.00043   1.97696
   A47        1.71215  -0.00010  -0.00123  -0.00363  -0.00447   1.70767
   A48        2.24147   0.00002   0.00024  -0.00146  -0.00134   2.24013
   A49        1.86150   0.00003   0.00003   0.00004  -0.00007   1.86143
   A50        2.47414   0.00003   0.00021  -0.01161  -0.01116   2.46299
   A51        1.63887  -0.00002   0.00451   0.01236   0.01701   1.65588
   A52        2.20462  -0.00011   0.01060   0.01930   0.02995   2.23457
   A53        1.85144   0.00070   0.00158   0.00707   0.00887   1.86032
   A54        1.66054  -0.00019   0.00007   0.00151   0.00151   1.66205
   A55        1.67360   0.00004  -0.00001  -0.00192  -0.00199   1.67162
   A56        3.18709   0.00038  -0.00027   0.04533   0.04484   3.23193
   A57        3.33414  -0.00015   0.00005  -0.00041  -0.00047   3.33367
   A58        2.87855  -0.00001   0.00186   0.03297   0.03518   2.91374
   A59        3.12157   0.00007  -0.00048  -0.00005  -0.00022   3.12135
    D1       -1.31069  -0.00005   0.00494   0.00003   0.00497  -1.30572
    D2        2.85308   0.00043   0.00406   0.00549   0.00955   2.86263
    D3        0.77450   0.00010   0.00465   0.00125   0.00590   0.78040
    D4        1.79918  -0.00013   0.00545  -0.00402   0.00143   1.80061
    D5       -0.32025   0.00036   0.00457   0.00144   0.00601  -0.31423
    D6       -2.39882   0.00002   0.00516  -0.00280   0.00236  -2.39646
    D7       -0.07780   0.00004   0.00057   0.00058   0.00115  -0.07665
    D8        3.09482   0.00012   0.00006   0.00455   0.00461   3.09943
    D9       -1.07921  -0.00003  -0.00377   0.00280  -0.00098  -1.08018
   D10        3.11150  -0.00004  -0.00372   0.00242  -0.00130   3.11020
   D11        1.03579  -0.00009  -0.00390   0.00161  -0.00229   1.03350
   D12        0.99664  -0.00003  -0.00268  -0.00091  -0.00359   0.99306
   D13       -1.09583  -0.00004  -0.00263  -0.00128  -0.00391  -1.09974
   D14        3.11164  -0.00009  -0.00281  -0.00210  -0.00490   3.10674
   D15        3.12972   0.00005  -0.00284   0.00156  -0.00128   3.12843
   D16        1.03724   0.00004  -0.00279   0.00118  -0.00161   1.03563
   D17       -1.03847   0.00000  -0.00297   0.00037  -0.00260  -1.04107
   D18       -1.65257  -0.00019  -0.00279   0.01122   0.00843  -1.64415
   D19        2.57192  -0.00024  -0.00289   0.01327   0.01029   2.58221
   D20        0.42455   0.00001  -0.00239   0.01934   0.01704   0.44159
   D21        2.52948   0.00020  -0.00409   0.01871   0.01462   2.54410
   D22        0.47079   0.00016  -0.00419   0.02075   0.01648   0.48727
   D23       -1.67658   0.00040  -0.00369   0.02683   0.02323  -1.65335
   D24        0.40495   0.00002  -0.00400   0.01596   0.01196   0.41691
   D25       -1.65375  -0.00003  -0.00410   0.01800   0.01382  -1.63992
   D26        2.48208   0.00022  -0.00360   0.02407   0.02057   2.50265
   D27        1.86462  -0.00018   0.00770  -0.00525   0.00283   1.86745
   D28       -0.13818  -0.00015   0.00832  -0.01082  -0.00222  -0.14039
   D29       -2.23243   0.00000   0.00741  -0.00473   0.00250  -2.22993
   D30        2.04796   0.00003   0.00803  -0.01030  -0.00255   2.04541
   D31       -0.20983   0.00007   0.00681  -0.01598  -0.00916  -0.21899
   D32       -2.21263   0.00010   0.00743  -0.02155  -0.01421  -2.22684
   D33        2.30112  -0.00051  -0.00810  -0.05124  -0.05923   2.24189
   D34       -1.87315  -0.00011  -0.00747  -0.04467  -0.05209  -1.92524
   D35        0.14214  -0.00009  -0.00774  -0.04453  -0.05223   0.08991
   D36       -1.10131   0.00003  -0.00041  -0.00402  -0.00437  -1.10568
   D37        0.99481  -0.00004  -0.00022  -0.00506  -0.00535   0.98946
   D38        3.11461  -0.00004  -0.00014  -0.00476  -0.00489   3.10971
   D39        3.09012   0.00004  -0.00052  -0.00405  -0.00450   3.08562
   D40       -1.09694  -0.00004  -0.00033  -0.00509  -0.00548  -1.10242
   D41        1.02285  -0.00003  -0.00025  -0.00478  -0.00502   1.01783
   D42        1.01647   0.00005  -0.00042  -0.00444  -0.00480   1.01167
   D43        3.11259  -0.00003  -0.00023  -0.00548  -0.00578   3.10682
   D44       -1.05080  -0.00002  -0.00015  -0.00518  -0.00532  -1.05612
   D45       -2.95971   0.00004  -0.00883   0.02128   0.01243  -2.94728
   D46        0.14536   0.00005  -0.00808   0.02196   0.01388   0.15924
   D47        2.81558   0.00011  -0.00061  -0.00419  -0.00478   2.81080
   D48        1.78509  -0.00001   0.00406  -0.00190   0.00219   1.78728
   D49       -0.34303  -0.00005   0.00358  -0.00106   0.00254  -0.34050
   D50       -2.41964   0.00003   0.00403  -0.00077   0.00330  -2.41633
   D51       -1.32034  -0.00001   0.00333  -0.00254   0.00079  -1.31955
   D52        2.83472  -0.00005   0.00285  -0.00170   0.00114   2.83586
   D53        0.75812   0.00002   0.00330  -0.00141   0.00191   0.76002
   D54        3.09561   0.00002   0.00140   0.00062   0.00201   3.09762
   D55       -0.08123   0.00003   0.00212   0.00124   0.00337  -0.07786
   D56        3.12714  -0.00005   0.00105   0.05714   0.05820  -3.09785
   D57        1.06300  -0.00003   0.00067   0.05643   0.05707   1.12007
   D58       -1.11394   0.00001   0.00161   0.05577   0.05740  -1.05653
   D59        1.18009  -0.00049   0.01268  -0.07742  -0.06456   1.11553
   D60       -3.12661   0.00036   0.02539  -0.05044  -0.02523   3.13135
   D61        0.51733  -0.00005   0.00140  -0.01114  -0.00974   0.50759
   D62        2.62443  -0.00005   0.00204  -0.01155  -0.00947   2.61495
   D63       -1.59822  -0.00007   0.00133  -0.01184  -0.01053  -1.60875
   D64        2.55508  -0.00004   0.00166  -0.01029  -0.00863   2.54645
   D65       -1.62101  -0.00005   0.00229  -0.01070  -0.00836  -1.62937
   D66        0.43953  -0.00006   0.00158  -0.01099  -0.00942   0.43011
   D67       -1.61851  -0.00009   0.00130  -0.00820  -0.00688  -1.62539
   D68        0.48859  -0.00009   0.00193  -0.00860  -0.00662   0.48198
   D69        2.54913  -0.00011   0.00122  -0.00889  -0.00767   2.54146
   D70       -0.47478  -0.00002  -0.00385   0.03664   0.03284  -0.44194
   D71       -2.49741   0.00001  -0.00431   0.03691   0.03264  -2.46477
   D72        1.66741  -0.00007  -0.00371   0.03454   0.03089   1.69830
   D73        0.22057   0.00005  -0.00275   0.02061   0.01792   0.23848
   D74        2.56373   0.00003  -0.00313   0.01693   0.01387   2.57761
   D75        2.26195   0.00010   0.01511   0.02869   0.04384   2.30580
         Item               Value     Threshold  Converged?
 Maximum Force            0.000696     0.000450     NO 
 RMS     Force            0.000161     0.000300     YES
 Maximum Displacement     0.109298     0.001800     NO 
 RMS     Displacement     0.028732     0.001200     NO 
 Predicted change in Energy=-6.616425D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 20:59:05 2021, MaxMem=  4294967296 cpu:        63.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.342638    1.132762   -0.159608
      2          6           0        2.853318   -0.148954    0.458169
      3          6           0        3.759425   -0.871007   -0.536930
      4          1           0        3.209750   -1.142553   -1.431569
      5          1           0        4.145699   -1.771528   -0.074330
      6          1           0        4.602268   -0.252317   -0.820204
      7          7           0        1.685745   -0.965254    0.808089
      8          1           0        3.420108    0.101196    1.350070
      9          1           0        1.426448   -0.802175    1.780075
     10          1           0        1.905357   -1.945046    0.720796
     11          8           0        3.141462    2.153522   -0.271895
     12          1           0        4.001872    2.011178    0.124332
     13          8           0        1.210273    1.219169   -0.587562
     14          1           0       -3.163563   -1.641347   -0.189550
     15          6           0       -3.674462   -0.735430   -0.494525
     16          8           0       -1.165045    0.359436    1.340193
     17          1           0       -1.784344   -0.383494   -2.064417
     18          1           0       -4.045507   -0.864587   -1.504628
     19          1           0       -4.526763   -0.576048    0.155301
     20          6           0       -2.259862    0.700900    0.959442
     21          1           0       -1.253725    1.117351   -1.716170
     22          7           0       -1.541688    0.232517   -1.304007
     23          6           0       -2.724280    0.460451   -0.461316
     24          1           0       -3.913375    1.529298    1.397579
     25          8           0       -3.088010    1.259976    1.801279
     26          1           0       -3.250793    1.347269   -0.801297
     27          8           0        0.617687   -0.262335    3.426613
     28          1           0       -0.150493    0.174877    3.057721
     29          1           0        0.968251    0.319192    4.094404
     30          8           0       -0.616365    2.918949   -1.942111
     31          1           0        0.260099    2.738211   -1.603391
     32          1           0       -0.499620    3.402563   -2.754302
     33         29           0        0.050455   -0.548876   -0.315011
     34         17           0       -0.350257   -2.725060   -0.915465
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511700   0.000000
     3  C    2.482891   1.527289   0.000000
     4  H    2.747149   2.164576   1.084555   0.000000
     5  H    3.419533   2.141624   1.083579   1.764570   0.000000
     6  H    2.731439   2.168813   1.083238   1.762212   1.752936
     7  N    2.402003   1.466975   2.473480   2.714791   2.734980
     8  H    2.122310   1.085962   2.149670   3.054288   2.462213
     9  H    2.888902   2.051850   3.288773   3.689265   3.431150
    10  H    3.230979   2.047816   2.484552   2.641611   2.383583
    11  O    1.301030   2.432574   3.098371   3.494799   4.056297
    12  H    1.898762   2.469169   2.966992   3.604762   3.790649
    13  O    1.213615   2.380107   3.296903   3.207488   4.221895
    14  H    6.165616   6.232947   6.974371   6.512336   7.311329
    15  C    6.309343   6.622952   7.435244   6.959610   7.899683
    16  O    3.892464   4.145318   5.411837   5.392352   5.894564
    17  H    4.791588   5.284539   5.770985   5.090937   6.407222
    18  H    6.826923   7.208223   7.864696   7.260947   8.364457
    19  H    7.085751   7.398630   8.320282   7.917873   8.757483
    20  C    4.756236   5.207507   6.398580   6.247551   6.943543
    21  H    3.918794   4.816542   5.520493   5.011065   6.339956
    22  N    4.148262   4.750459   5.468818   4.948055   6.154240
    23  C    5.120224   5.685633   6.619436   6.222839   7.233817
    24  H    6.459084   7.034710   8.268957   8.116758   8.832363
    25  O    5.775222   6.252072   7.542922   7.475642   8.064395
    26  H    5.634204   6.409767   7.357567   6.952343   8.059992
    27  O    4.216957   3.717870   5.094180   5.576334   5.194337
    28  H    4.181441   3.985651   5.413210   5.760258   5.661758
    29  H    4.543947   4.122480   5.536829   6.139820   5.643194
    30  O    3.888892   5.216519   5.956999   5.603178   6.940204
    31  H    2.999824   4.394376   5.138977   4.877529   6.146028
    32  H    4.467982   5.845976   6.428033   6.013911   7.452010
    33  Cu   2.847132   2.934925   3.729541   3.402984   4.280634
    34  Cl   4.765060   4.334291   4.524410   3.929928   4.672296
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415512   0.000000
     8  H    2.496510   2.106911   0.000000
     9  H    4.141211   1.019111   2.230619   0.000000
    10  H    3.537420   1.007889   2.622510   1.630208   0.000000
    11  O    2.867519   3.607249   2.630677   3.985975   4.394502
    12  H    2.525082   3.832899   2.342843   4.158034   4.516952
    13  O    3.704729   2.635454   3.144463   3.120620   3.493879
    14  H    7.914243   4.996816   6.982235   5.064764   5.158964
    15  C    8.297212   5.521000   7.378035   5.585477   5.837341
    16  O    6.188978   3.188251   4.592430   2.873791   3.888657
    17  H    6.508001   4.542164   6.243394   5.026391   4.879523
    18  H    8.696396   6.181103   8.050928   6.382434   6.444585
    19  H    9.186708   6.258823   8.064669   6.175091   6.600462
    20  C    7.152942   4.285649   5.724883   4.064671   4.940346
    21  H    6.080411   4.398819   5.681471   4.805376   5.029600
    22  N    6.182016   4.038803   5.628569   4.403633   4.552332
    23  C    7.369881   4.805450   6.415894   4.883299   5.349518
    24  H    8.978245   6.157957   7.471392   5.839159   6.810781
    25  O    8.264355   5.359740   6.625855   4.963189   6.031029
    26  H    8.014337   5.683951   7.119129   5.758488   6.304124
    27  O    5.823439   2.914020   3.506815   1.912226   3.436722
    28  H    6.148946   3.119698   3.958623   2.252500   3.765875
    29  H    6.138899   3.600621   3.686529   2.612188   4.169673
    30  O    6.208843   5.286808   5.922103   5.645752   6.091683
    31  H    5.330204   4.643636   5.065811   5.034138   5.481023
    32  H    6.567202   6.045186   6.565757   6.476893   6.815948
    33  Cu   4.589354   2.027042   3.814401   2.519307   2.542213
    34  Cl   5.536337   3.195756   5.228386   3.757673   2.893712
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957896   0.000000
    13  O    2.168445   2.987825   0.000000
    14  H    7.359426   8.048784   5.241317   0.000000
    15  C    7.406243   8.176366   5.262105   1.083842   0.000000
    16  O    4.935947   5.559101   3.177659   3.215170   3.295770
    17  H    5.823500   6.633655   3.703696   2.645669   2.482130
    18  H    7.891840   8.699646   5.727676   1.763693   1.083819
    19  H    8.150750   8.912481   6.057081   1.764114   1.083555
    20  C    5.727181   6.451631   3.834535   2.760974   2.485590
    21  H    4.741018   5.639830   2.712086   3.686253   3.284081
    22  N    5.165986   5.994568   3.009994   2.717326   2.478086
    23  C    6.108134   6.927400   4.009028   2.164343   1.527770
    24  H    7.276505   8.031469   5.503520   3.624112   2.960765
    25  O    6.625918   7.324130   4.917668   3.519486   3.097787
    26  H    6.464614   7.341575   4.468021   3.051830   2.147380
    27  O    5.087708   5.246583   4.319677   5.410744   5.832811
    28  H    5.083144   5.405452   4.028687   4.787695   5.085811
    29  H    5.210775   5.275144   4.773818   6.266407   6.612510
    30  O    4.182913   5.140268   2.839131   5.509626   4.980156
    31  H    3.227537   4.185030   2.059668   5.735933   5.364377
    32  H    4.580385   5.521406   3.519334   6.254245   5.684119
    33  Cu   4.105988   4.728700   2.132005   3.396931   3.733903
    34  Cl   6.033809   6.515685   4.254376   3.100980   3.896942
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539329   0.000000
    18  H    4.229456   2.378586   0.000000
    19  H    3.685139   3.533424   1.752206   0.000000
    20  C    1.208384   3.247422   3.422122   2.723248   0.000000
    21  H    3.150183   1.629530   3.430288   4.133132   2.888709
    22  N    2.673904   1.008253   2.740985   3.419654   2.420404
    23  C    2.384713   2.040993   2.142397   2.168753   1.513953
    24  H    2.987505   4.491877   3.764432   2.520314   1.900609
    25  O    2.172870   4.398198   4.044699   2.854862   1.306555
    26  H    3.148355   2.596437   2.453273   2.498465   2.121306
    27  O    2.813873   5.994651   6.813606   6.104528   3.910887
    28  H    2.003317   5.405326   6.088239   5.304684   3.021409
    29  H    3.483999   6.782450   7.608434   6.820056   4.516016
    30  O    4.198294   3.505034   5.124993   5.648482   4.004976
    31  H    4.044044   3.759965   5.614993   6.082052   4.131459
    32  H    5.144736   4.057178   5.687141   6.364984   4.918265
    33  Cu   2.245478   2.540523   4.276887   4.601397   2.919543
    34  Cl   3.907171   2.976512   4.178916   4.817468   4.347305
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017709   0.000000
    23  C    2.041742   1.469900   0.000000
    24  H    4.115686   3.821663   2.451912   0.000000
    25  O    3.969558   3.617953   2.427113   0.957463   0.000000
    26  H    2.208650   2.101530   1.085932   2.303737   2.609123
    27  O    5.643929   5.223652   5.177563   5.278015   4.323347
    28  H    4.989531   4.578583   4.369160   4.330105   3.374180
    29  H    6.271922   5.954003   5.865947   5.706793   4.753604
    30  O    1.924326   2.912098   3.560937   4.894377   4.782697
    31  H    2.220713   3.100737   3.924162   5.280641   4.998679
    32  H    2.620799   3.638469   4.343147   5.692185   5.660721
    33  Cu   2.537803   2.030666   2.956231   4.792047   4.195306
    34  Cl   4.027592   3.212123   3.998714   6.012116   5.545854
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.952410   0.000000
    28  H    5.087080   0.957776   0.000000
    29  H    6.544094   0.952373   1.532034   0.000000
    30  O    3.272896   6.361340   5.722350   6.760862   0.000000
    31  H    3.860627   5.867886   5.335282   6.230410   0.956863
    32  H    3.950623   7.272109   6.657287   7.652882   0.952454
    33  Cu   3.837978   3.795209   3.455362   4.586811   3.888176
    34  Cl   5.001000   5.084838   4.922982   6.008721   5.742791
                   31         32         33         34
    31  H    0.000000
    32  H    1.530729   0.000000
    33  Cu   3.536780   4.676173   0.000000
    34  Cl   5.540136   6.399328   2.292791   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.46D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.343812    1.132304   -0.053014
      2          6           0        2.848250   -0.200277    0.451968
      3          6           0        3.756160   -0.835356   -0.599215
      4          1           0        3.209238   -1.025673   -1.516229
      5          1           0        4.137935   -1.774206   -0.215872
      6          1           0        4.601943   -0.197004   -0.824079
      7          7           0        1.676893   -1.040249    0.724708
      8          1           0        3.412235   -0.031090    1.364443
      9          1           0        1.414226   -0.962095    1.706281
     10          1           0        1.893954   -2.009343    0.552716
     11          8           0        3.146086    2.156343   -0.072483
     12          1           0        4.004494    1.977005    0.312922
     13          8           0        1.213414    1.259594   -0.475929
     14          1           0       -3.170396   -1.610388   -0.346229
     15          6           0       -3.677404   -0.679562   -0.572542
     16          8           0       -1.172060    0.242104    1.360302
     17          1           0       -1.780043   -0.197668   -2.098572
     18          1           0       -4.044819   -0.718511   -1.591440
     19          1           0       -4.531801   -0.574917    0.085598
     20          6           0       -2.264345    0.619210    1.006893
     21          1           0       -1.246379    1.265145   -1.618208
     22          7           0       -1.538586    0.348558   -1.286222
     23          6           0       -2.723833    0.505680   -0.431174
     24          1           0       -3.917129    1.411475    1.509819
     25          8           0       -3.094171    1.105109    1.891414
     26          1           0       -3.246372    1.420600   -0.694089
     27          8           0        0.600538   -0.565917    3.390788
     28          1           0       -0.164878   -0.095545    3.058788
     29          1           0        0.950167   -0.046284    4.108252
     30          8           0       -0.602810    3.077503   -1.683075
     31          1           0        0.271766    2.864905   -1.358260
     32          1           0       -0.481416    3.630024   -2.449333
     33         29           0        0.047307   -0.521705   -0.363622
     34         17           0       -0.357446   -2.635589   -1.153912
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4512890      0.2909698      0.2674225
 Leave Link  202 at Wed May 12 20:59:06 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.2831927948 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2609
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.90%
 GePol: Cavity surface area                          =    343.303 Ang**2
 GePol: Cavity volume                                =    359.030 Ang**3
 Leave Link  301 at Wed May 12 20:59:06 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.09D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 20:59:09 2021, MaxMem=  4294967296 cpu:        42.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 20:59:09 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999944   -0.009550    0.004362   -0.001490 Ang=  -1.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39709986916    
 Leave Link  401 at Wed May 12 20:59:16 2021, MaxMem=  4294967296 cpu:        95.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20420643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2597.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.27D-15 for   1944   1195.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2597.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.02D-10 for   2182   2181.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for   1273.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.31D-15 for   2588    797.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    757.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.80D-16 for   2601   2522.
 E= -2900.77525287442    
 DIIS: error= 7.85D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77525287442     IErMin= 1 ErrMin= 7.85D-04
 ErrMax= 7.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-03 BMatP= 6.08D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.85D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=5.47D-04 MaxDP=4.38D-02              OVMax= 7.55D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.46D-04    CP:  9.99D-01
 E= -2900.77741391056     Delta-E=       -0.002161036141 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77741391056     IErMin= 2 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 6.08D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com: -0.114D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.18D-05 MaxDP=1.04D-02 DE=-2.16D-03 OVMax= 2.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.25D-05    CP:  9.98D-01  1.09D+00
 E= -2900.77749643891     Delta-E=       -0.000082528351 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77749643891     IErMin= 3 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 1.87D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.632D-01 0.474D+00 0.589D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.631D-01 0.473D+00 0.590D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.83D-03 DE=-8.25D-05 OVMax= 8.58D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.98D-01  1.09D+00  9.55D-01
 E= -2900.77751062549     Delta-E=       -0.000014186578 Rises=F Damp=F
 DIIS: error= 8.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77751062549     IErMin= 4 ErrMin= 8.07D-05
 ErrMax= 8.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 7.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-02-0.135D-01 0.247D+00 0.771D+00
 Coeff:     -0.465D-02-0.135D-01 0.247D+00 0.771D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.29D-06 MaxDP=9.99D-04 DE=-1.42D-05 OVMax= 6.80D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.43D-06    CP:  9.98D-01  1.09D+00  1.02D+00  9.42D-01
 E= -2900.77751476887     Delta-E=       -0.000004143379 Rises=F Damp=F
 DIIS: error= 7.01D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77751476887     IErMin= 5 ErrMin= 7.01D-05
 ErrMax= 7.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-02-0.582D-01 0.730D-01 0.415D+00 0.566D+00
 Coeff:      0.404D-02-0.582D-01 0.730D-01 0.415D+00 0.566D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=4.58D-04 DE=-4.14D-06 OVMax= 4.43D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  9.98D-01  1.09D+00  1.03D+00  9.76D-01  1.07D+00
 E= -2900.77751654054     Delta-E=       -0.000001771670 Rises=F Damp=F
 DIIS: error= 6.57D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77751654054     IErMin= 6 ErrMin= 6.57D-05
 ErrMax= 6.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-02-0.145D-01-0.446D-01-0.789D-01 0.170D+00 0.966D+00
 Coeff:      0.234D-02-0.145D-01-0.446D-01-0.789D-01 0.170D+00 0.966D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=3.59D-04 DE=-1.77D-06 OVMax= 7.22D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  9.98D-01  1.09D+00  1.05D+00  1.01D+00  1.30D+00
                    CP:  1.44D+00
 E= -2900.77751876215     Delta-E=       -0.000002221614 Rises=F Damp=F
 DIIS: error= 5.81D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77751876215     IErMin= 7 ErrMin= 5.81D-05
 ErrMax= 5.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02 0.374D-01-0.728D-01-0.335D+00-0.356D+00 0.452D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.198D-02 0.374D-01-0.728D-01-0.335D+00-0.356D+00 0.452D+00
 Coeff:      0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.76D-06 MaxDP=8.53D-04 DE=-2.22D-06 OVMax= 1.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.98D-01  1.09D+00  1.07D+00  1.04D+00  1.65D+00
                    CP:  2.41D+00  2.15D+00
 E= -2900.77752191398     Delta-E=       -0.000003151828 Rises=F Damp=F
 DIIS: error= 4.57D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77752191398     IErMin= 8 ErrMin= 4.57D-05
 ErrMax= 4.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-02 0.385D-01 0.596D-02-0.101D+00-0.370D+00-0.819D+00
 Coeff-Com:  0.687D+00 0.156D+01
 Coeff:     -0.368D-02 0.385D-01 0.596D-02-0.101D+00-0.370D+00-0.819D+00
 Coeff:      0.687D+00 0.156D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.48D-06 MaxDP=1.01D-03 DE=-3.15D-06 OVMax= 1.98D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.14D-06    CP:  9.98D-01  1.09D+00  1.08D+00  1.07D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00  2.30D+00
 E= -2900.77752549826     Delta-E=       -0.000003584273 Rises=F Damp=F
 DIIS: error= 2.59D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77752549826     IErMin= 9 ErrMin= 2.59D-05
 ErrMax= 2.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 6.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-03-0.683D-02 0.571D-01 0.197D+00 0.588D-01-0.810D+00
 Coeff-Com: -0.561D+00 0.853D+00 0.121D+01
 Coeff:     -0.580D-03-0.683D-02 0.571D-01 0.197D+00 0.588D-01-0.810D+00
 Coeff:     -0.561D+00 0.853D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.86D-06 MaxDP=9.28D-04 DE=-3.58D-06 OVMax= 1.78D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.98D-01  1.09D+00  1.10D+00  1.12D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2900.77752703864     Delta-E=       -0.000001540388 Rises=F Damp=F
 DIIS: error= 9.29D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77752703864     IErMin=10 ErrMin= 9.29D-06
 ErrMax= 9.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 2.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.155D-01 0.138D-01 0.931D-01 0.118D+00 0.406D-01
 Coeff-Com: -0.385D+00-0.213D+00 0.315D+00 0.103D+01
 Coeff:      0.105D-02-0.155D-01 0.138D-01 0.931D-01 0.118D+00 0.406D-01
 Coeff:     -0.385D+00-0.213D+00 0.315D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.81D-04 DE=-1.54D-06 OVMax= 5.61D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.77D-07    CP:  9.98D-01  1.09D+00  1.11D+00  1.13D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.52D+00
 E= -2900.77752718042     Delta-E=       -0.000000141773 Rises=F Damp=F
 DIIS: error= 4.04D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77752718042     IErMin=11 ErrMin= 4.04D-06
 ErrMax= 4.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 4.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03-0.692D-03-0.337D-02-0.756D-02-0.747D-03 0.671D-01
 Coeff-Com:  0.120D-01-0.695D-01-0.777D-01 0.561D-01 0.102D+01
 Coeff:      0.132D-03-0.692D-03-0.337D-02-0.756D-02-0.747D-03 0.671D-01
 Coeff:      0.120D-01-0.695D-01-0.777D-01 0.561D-01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=3.39D-05 DE=-1.42D-07 OVMax= 9.39D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.57D+00
                    CP:  1.15D+00
 E= -2900.77752718915     Delta-E=       -0.000000008737 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77752718915     IErMin=12 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-03 0.276D-02-0.353D-02-0.191D-01-0.238D-01 0.127D-01
 Coeff-Com:  0.722D-01 0.246D-01-0.813D-01-0.184D+00 0.319D+00 0.880D+00
 Coeff:     -0.160D-03 0.276D-02-0.353D-02-0.191D-01-0.238D-01 0.127D-01
 Coeff:      0.722D-01 0.246D-01-0.813D-01-0.184D+00 0.319D+00 0.880D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.49D-05 DE=-8.74D-09 OVMax= 5.51D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.60D+00
                    CP:  1.22D+00  1.28D+00
 E= -2900.77752719411     Delta-E=       -0.000000004959 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77752719411     IErMin=13 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.668D-04 0.403D-03 0.153D-02 0.358D-02-0.546D-03-0.324D-01
 Coeff-Com: -0.681D-02 0.374D-01 0.375D-01-0.353D-01-0.523D+00 0.724D-01
 Coeff-Com:  0.145D+01
 Coeff:     -0.668D-04 0.403D-03 0.153D-02 0.358D-02-0.546D-03-0.324D-01
 Coeff:     -0.681D-02 0.374D-01 0.375D-01-0.353D-01-0.523D+00 0.724D-01
 Coeff:      0.145D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=1.79D-05 DE=-4.96D-09 OVMax= 8.37D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.62D+00
                    CP:  1.27D+00  1.68D+00  2.25D+00
 E= -2900.77752720051     Delta-E=       -0.000000006399 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77752720051     IErMin=14 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.286D-02 0.469D-02 0.223D-01 0.269D-01-0.332D-01
 Coeff-Com: -0.772D-01-0.114D-01 0.108D+00 0.189D+00-0.662D+00-0.973D+00
 Coeff-Com:  0.831D+00 0.158D+01
 Coeff:      0.142D-03-0.286D-02 0.469D-02 0.223D-01 0.269D-01-0.332D-01
 Coeff:     -0.772D-01-0.114D-01 0.108D+00 0.189D+00-0.662D+00-0.973D+00
 Coeff:      0.831D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=2.68D-05 DE=-6.40D-09 OVMax= 1.43D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  9.98D-01  1.09D+00  1.10D+00  1.14D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.64D+00
                    CP:  1.32D+00  2.26D+00  3.00D+00  2.33D+00
 E= -2900.77752720803     Delta-E=       -0.000000007518 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77752720803     IErMin=15 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.155D-02 0.122D-02 0.735D-02 0.131D-01 0.380D-02
 Coeff-Com: -0.246D-01-0.333D-01 0.228D-01 0.111D+00 0.166D-01-0.504D+00
 Coeff-Com: -0.488D+00 0.721D+00 0.115D+01
 Coeff:      0.107D-03-0.155D-02 0.122D-02 0.735D-02 0.131D-01 0.380D-02
 Coeff:     -0.246D-01-0.333D-01 0.228D-01 0.111D+00 0.166D-01-0.504D+00
 Coeff:     -0.488D+00 0.721D+00 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=2.01D-05 DE=-7.52D-09 OVMax= 1.07D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.63D-08    CP:  9.98D-01  1.09D+00  1.10D+00  1.14D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.64D+00
                    CP:  1.35D+00  2.62D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2900.77752721062     Delta-E=       -0.000000002588 Rises=F Damp=F
 DIIS: error= 4.16D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77752721062     IErMin=16 ErrMin= 4.16D-07
 ErrMax= 4.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 5.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-05 0.350D-03-0.903D-03-0.415D-02-0.342D-02 0.997D-02
 Coeff-Com:  0.160D-01-0.844D-02-0.243D-01-0.174D-01 0.197D+00 0.112D+00
 Coeff-Com: -0.412D+00-0.218D+00 0.389D+00 0.963D+00
 Coeff:     -0.832D-05 0.350D-03-0.903D-03-0.415D-02-0.342D-02 0.997D-02
 Coeff:      0.160D-01-0.844D-02-0.243D-01-0.174D-01 0.197D+00 0.112D+00
 Coeff:     -0.412D+00-0.218D+00 0.389D+00 0.963D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.17D-08 MaxDP=7.29D-06 DE=-2.59D-09 OVMax= 4.02D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.64D+00
                    CP:  1.35D+00  2.69D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.53D+00
 E= -2900.77752721103     Delta-E=       -0.000000000408 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77752721103     IErMin=17 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.394D-03-0.543D-03-0.294D-02-0.316D-02 0.230D-02
 Coeff-Com:  0.113D-01 0.179D-02-0.130D-01-0.256D-01 0.764D-01 0.135D+00
 Coeff-Com: -0.757D-01-0.217D+00-0.599D-01 0.393D+00 0.778D+00
 Coeff:     -0.204D-04 0.394D-03-0.543D-03-0.294D-02-0.316D-02 0.230D-02
 Coeff:      0.113D-01 0.179D-02-0.130D-01-0.256D-01 0.764D-01 0.135D+00
 Coeff:     -0.757D-01-0.217D+00-0.599D-01 0.393D+00 0.778D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=6.06D-06 DE=-4.08D-10 OVMax= 9.32D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.64D+00
                    CP:  1.35D+00  2.70D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.69D+00  1.19D+00
 E= -2900.77752721103     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77752721103     IErMin=18 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05-0.771D-04 0.201D-03 0.778D-03 0.123D-02-0.316D-02
 Coeff-Com: -0.246D-02 0.125D-02 0.568D-02 0.353D-02-0.458D-01-0.244D-01
 Coeff-Com:  0.106D+00 0.488D-01-0.107D+00-0.255D+00-0.222D-01 0.129D+01
 Coeff:      0.171D-05-0.771D-04 0.201D-03 0.778D-03 0.123D-02-0.316D-02
 Coeff:     -0.246D-02 0.125D-02 0.568D-02 0.353D-02-0.458D-01-0.244D-01
 Coeff:      0.106D+00 0.488D-01-0.107D+00-0.255D+00-0.222D-01 0.129D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=5.01D-06 DE=-4.55D-12 OVMax= 5.13D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  9.98D-01  1.09D+00  1.10D+00  1.13D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.64D+00
                    CP:  1.35D+00  2.70D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.76D+00  1.29D+00  1.61D+00
 E= -2900.77752721104     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77752721104     IErMin=19 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05-0.973D-04 0.154D-03 0.804D-03 0.735D-03-0.762D-03
 Coeff-Com: -0.309D-02 0.344D-04 0.351D-02 0.627D-02-0.246D-01-0.356D-01
 Coeff-Com:  0.304D-01 0.581D-01 0.303D-02-0.114D+00-0.180D+00 0.123D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.464D-05-0.973D-04 0.154D-03 0.804D-03 0.735D-03-0.762D-03
 Coeff:     -0.309D-02 0.344D-04 0.351D-02 0.627D-02-0.246D-01-0.356D-01
 Coeff:      0.304D-01 0.581D-01 0.303D-02-0.114D+00-0.180D+00 0.123D+00
 Coeff:      0.113D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.77D-09 MaxDP=7.47D-07 DE=-9.09D-12 OVMax= 2.99D-06

 Error on total polarization charges =  0.01424
 SCF Done:  E(UBHandHLYP) =  -2900.77752721     A.U. after   19 cycles
            NFock= 19  Conv=0.78D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601863103D+03 PE=-1.078661968128D+04 EE= 3.032957098167D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 21:05:36 2021, MaxMem=  4294967296 cpu:      6030.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.76282917D+02


 **** Warning!!: The largest beta MO coefficient is  0.76333498D+02

 Leave Link  801 at Wed May 12 21:05:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 21:05:39 2021, MaxMem=  4294967296 cpu:        46.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 21:05:40 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 21:15:16 2021, MaxMem=  4294967296 cpu:      9040.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.00D+01 5.37D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-01 1.79D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.10D-03 9.64D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.68D-05 7.62D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.57D-07 5.11D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.84D-09 6.52D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.63D-11 5.11D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.70D-13 3.99D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.67D-15 4.46D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 5.94D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   757 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 22:04:57 2021, MaxMem=  4294967296 cpu:     47392.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed May 12 22:05:24 2021, MaxMem=  4294967296 cpu:       372.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 22:05:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 22:12:25 2021, MaxMem=  4294967296 cpu:      6699.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.37648324D+00 3.56252234D+00 4.59624812D-01
 Polarizability= 1.96739237D+02-1.94344917D+00 1.73773841D+02
                 7.05900234D+00 6.43820765D+00 1.59252199D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006066    0.000054425   -0.000082472
      2        6           0.000020581   -0.000008512    0.000056068
      3        6          -0.000054111   -0.000024356    0.000019615
      4        1           0.000035523   -0.000034254    0.000015665
      5        1           0.000005032    0.000008735   -0.000018418
      6        1           0.000059937   -0.000049078   -0.000046752
      7        7          -0.000041111    0.000031842    0.000024059
      8        1           0.000009660   -0.000007454   -0.000012469
      9        1           0.000038394   -0.000016240   -0.000076571
     10        1           0.000056436    0.000016301    0.000017800
     11        8           0.000012285    0.000026648    0.000012038
     12        1          -0.000045022    0.000043509    0.000061312
     13        8          -0.000013653   -0.000016792   -0.000013385
     14        1           0.000043039    0.000011740    0.000027006
     15        6           0.000014224   -0.000003052   -0.000011010
     16        8           0.000023699   -0.000019854    0.000101855
     17        1           0.000027994   -0.000007868   -0.000006636
     18        1          -0.000017582   -0.000006695    0.000008819
     19        1           0.000026344    0.000045424   -0.000022404
     20        6          -0.000126243   -0.000012079   -0.000027769
     21        1           0.000017958    0.000019767    0.000033900
     22        7           0.000032897   -0.000005785   -0.000048412
     23        6          -0.000040620   -0.000010494    0.000027811
     24        1           0.000036280   -0.000007743   -0.000034061
     25        8           0.000037408    0.000038332   -0.000040973
     26        1          -0.000038275   -0.000052187    0.000107717
     27        8           0.000014718    0.000011921    0.000002125
     28        1          -0.000034479    0.000014742   -0.000012608
     29        1           0.000011883   -0.000001496    0.000013125
     30        8           0.000033458   -0.000089404   -0.000012835
     31        1          -0.000015998    0.000019626   -0.000037760
     32        1           0.000030183   -0.000005697   -0.000005767
     33       29          -0.000016152    0.000094338   -0.000016696
     34       17          -0.000150754   -0.000058310   -0.000001917
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000150754 RMS     0.000040780
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 22:12:26 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000253856 RMS     0.000054336
 Search for a local minimum.
 Step number   6 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54336D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.16D-05 DEPred=-6.62D-05 R= 6.29D-01
 TightC=F SS=  1.41D+00  RLast= 1.97D-01 DXNew= 2.5227D-01 5.9136D-01
 Trust test= 6.29D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01
 ITU=  1  0  0 -1  0  0
     Eigenvalues ---    0.00035   0.00058   0.00157   0.00187   0.00222
     Eigenvalues ---    0.00238   0.00243   0.00260   0.00299   0.00396
     Eigenvalues ---    0.00403   0.00464   0.00715   0.00878   0.01016
     Eigenvalues ---    0.01088   0.01257   0.01370   0.01415   0.01475
     Eigenvalues ---    0.02106   0.02465   0.02737   0.02992   0.03405
     Eigenvalues ---    0.03625   0.03868   0.04455   0.04478   0.04684
     Eigenvalues ---    0.04729   0.04762   0.04845   0.04901   0.05049
     Eigenvalues ---    0.05383   0.05563   0.05786   0.05902   0.06076
     Eigenvalues ---    0.06526   0.06807   0.07325   0.08195   0.09028
     Eigenvalues ---    0.09831   0.10233   0.11746   0.12089   0.13068
     Eigenvalues ---    0.13212   0.13778   0.14599   0.14631   0.15296
     Eigenvalues ---    0.16003   0.16471   0.17155   0.17357   0.17572
     Eigenvalues ---    0.18359   0.18976   0.21485   0.24503   0.24768
     Eigenvalues ---    0.25146   0.27239   0.30649   0.31027   0.32652
     Eigenvalues ---    0.34416   0.35141   0.35676   0.35761   0.35874
     Eigenvalues ---    0.35891   0.36261   0.36551   0.36609   0.38038
     Eigenvalues ---    0.42503   0.44175   0.45899   0.47514   0.47598
     Eigenvalues ---    0.49808   0.52107   0.54689   0.55421   0.55540
     Eigenvalues ---    0.55941   0.57925   0.57952   0.82941   0.87135
     Eigenvalues ---    0.91326
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-1.91803939D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.67D-03 SmlDif=  1.00D-05
 RMS Error=  0.2928651635D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.84731    0.16853   -0.02353    0.00769
 Iteration  1 RMS(Cart)=  0.01129276 RMS(Int)=  0.00008721
 Iteration  2 RMS(Cart)=  0.00018112 RMS(Int)=  0.00001811
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001811
 ITry= 1 IFail=0 DXMaxC= 5.16D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85670   0.00012   0.00000   0.00000   0.00000   2.85670
    R2        2.45859   0.00003  -0.00014  -0.00005  -0.00019   2.45840
    R3        2.29340   0.00002   0.00009   0.00007   0.00016   2.29356
    R4        2.88616   0.00009   0.00001   0.00017   0.00018   2.88634
    R5        2.77218   0.00004   0.00014  -0.00014  -0.00001   2.77217
    R6        2.05217  -0.00001  -0.00010   0.00004  -0.00007   2.05210
    R7        2.04951  -0.00002   0.00002  -0.00001   0.00001   2.04952
    R8        2.04767  -0.00002   0.00005  -0.00007  -0.00003   2.04764
    R9        2.04702   0.00004   0.00000   0.00011   0.00011   2.04713
   R10        1.92584  -0.00005  -0.00007  -0.00010  -0.00019   1.92565
   R11        1.90463   0.00000   0.00000  -0.00001  -0.00001   1.90463
   R12        3.83055   0.00005   0.00021   0.00055   0.00075   3.83131
   R13        3.61358   0.00004   0.00069  -0.00097  -0.00031   3.61328
   R14        1.81016  -0.00002  -0.00006   0.00007   0.00001   1.81017
   R15        2.04816   0.00002  -0.00001  -0.00007  -0.00008   2.04808
   R16        2.04812   0.00000   0.00000   0.00001   0.00002   2.04814
   R17        2.04762  -0.00003  -0.00005   0.00001  -0.00004   2.04759
   R18        2.88707  -0.00008  -0.00004  -0.00006  -0.00010   2.88697
   R19        2.28352   0.00005  -0.00013   0.00002  -0.00010   2.28341
   R20        3.78572  -0.00003  -0.00223   0.00253   0.00032   3.78604
   R21        1.90532   0.00000   0.00001   0.00001   0.00002   1.90534
   R22        2.86096  -0.00005   0.00006  -0.00009  -0.00001   2.86095
   R23        2.46903  -0.00008   0.00014   0.00001   0.00015   2.46918
   R24        1.92319  -0.00001   0.00003   0.00009   0.00012   1.92331
   R25        3.63645  -0.00003   0.00038  -0.00418  -0.00380   3.63265
   R26        2.77771   0.00007   0.00000   0.00012   0.00013   2.77784
   R27        3.83740  -0.00012   0.00018  -0.00051  -0.00034   3.83706
   R28        2.05211  -0.00006  -0.00003  -0.00009  -0.00012   2.05199
   R29        1.80934  -0.00002   0.00000  -0.00005  -0.00005   1.80929
   R30        1.80994   0.00003   0.00001   0.00003   0.00005   1.80998
   R31        1.79972   0.00001  -0.00001   0.00000  -0.00002   1.79970
   R32        1.80821  -0.00003   0.00002  -0.00012  -0.00010   1.80811
   R33        1.79988   0.00000   0.00002   0.00000   0.00002   1.79990
   R34        4.33275   0.00008  -0.00032   0.00098   0.00067   4.33341
    A1        2.08641   0.00008   0.00022   0.00009   0.00031   2.08672
    A2        2.11727  -0.00005  -0.00011  -0.00032  -0.00042   2.11684
    A3        2.07898  -0.00002  -0.00010   0.00023   0.00013   2.07911
    A4        1.91240   0.00008   0.00057  -0.00047   0.00010   1.91250
    A5        1.87591  -0.00005  -0.00030  -0.00004  -0.00034   1.87557
    A6        1.89299   0.00000   0.00000   0.00039   0.00039   1.89337
    A7        1.94393   0.00000   0.00031  -0.00066  -0.00036   1.94357
    A8        1.91173  -0.00001  -0.00035   0.00032  -0.00002   1.91171
    A9        1.92589  -0.00001  -0.00023   0.00048   0.00025   1.92613
   A10        1.93386   0.00003   0.00028  -0.00014   0.00013   1.93399
   A11        1.90311   0.00000  -0.00018   0.00003  -0.00015   1.90297
   A12        1.94119   0.00011   0.00015   0.00035   0.00050   1.94168
   A13        1.90155  -0.00003  -0.00008  -0.00019  -0.00027   1.90128
   A14        1.89825  -0.00005  -0.00005  -0.00006  -0.00011   1.89814
   A15        1.88487  -0.00005  -0.00013   0.00000  -0.00013   1.88474
   A16        1.91874  -0.00007  -0.00069   0.00072   0.00002   1.91876
   A17        1.92502   0.00002   0.00038  -0.00056  -0.00025   1.92477
   A18        1.97754   0.00005   0.00056  -0.00006   0.00058   1.97812
   A19        1.86879   0.00000   0.00036  -0.00061  -0.00023   1.86856
   A20        1.86534  -0.00001  -0.00100  -0.00018  -0.00124   1.86411
   A21        1.90443   0.00001   0.00034   0.00069   0.00105   1.90548
   A22        1.98146   0.00002  -0.00018  -0.00016  -0.00034   1.98112
   A23        1.90077   0.00002  -0.00002   0.00018   0.00017   1.90093
   A24        1.90178   0.00005   0.00014   0.00031   0.00045   1.90223
   A25        1.93369  -0.00006  -0.00005  -0.00008  -0.00012   1.93356
   A26        1.88301   0.00000   0.00004  -0.00014  -0.00010   1.88291
   A27        1.90335   0.00004   0.00001   0.00019   0.00019   1.90355
   A28        1.94017  -0.00005  -0.00012  -0.00045  -0.00057   1.93959
   A29        2.42647   0.00010   0.00269   0.00087   0.00357   2.43004
   A30        2.12792   0.00004   0.00014   0.00038   0.00055   2.12846
   A31        2.08537   0.00003   0.00012  -0.00004   0.00007   2.08544
   A32        2.06938  -0.00006  -0.00027  -0.00032  -0.00061   2.06877
   A33        2.84132   0.00010  -0.00075   0.01013   0.00938   2.85069
   A34        1.86906  -0.00005  -0.00005  -0.00034  -0.00039   1.86867
   A35        1.91079  -0.00002  -0.00011  -0.00002  -0.00014   1.91065
   A36        1.89749   0.00002   0.00015  -0.00089  -0.00073   1.89676
   A37        1.90181   0.00019  -0.00017   0.00094   0.00077   1.90259
   A38        1.88594  -0.00010  -0.00028   0.00052   0.00024   1.88617
   A39        1.99463  -0.00005   0.00043  -0.00023   0.00021   1.99484
   A40        1.91294  -0.00002  -0.00024  -0.00020  -0.00046   1.91247
   A41        1.94608  -0.00005  -0.00005   0.00032   0.00026   1.94634
   A42        1.90804   0.00001  -0.00008  -0.00027  -0.00035   1.90769
   A43        1.89213   0.00005   0.00023   0.00030   0.00057   1.89270
   A44        1.88897  -0.00004   0.00014  -0.00048  -0.00034   1.88864
   A45        1.91477   0.00004   0.00000   0.00031   0.00030   1.91507
   A46        1.97696  -0.00008  -0.00014  -0.00022  -0.00036   1.97660
   A47        1.70767   0.00001   0.00094   0.00318   0.00403   1.71170
   A48        2.24013   0.00000   0.00016   0.00354   0.00372   2.24385
   A49        1.86143  -0.00002   0.00001   0.00043   0.00043   1.86186
   A50        2.46299  -0.00001   0.00162  -0.00347  -0.00190   2.46109
   A51        1.65588   0.00002  -0.00359   0.00479   0.00121   1.65708
   A52        2.23457   0.00001  -0.00687   0.00696   0.00010   2.23467
   A53        1.86032  -0.00003  -0.00170   0.00150  -0.00020   1.86012
   A54        1.66205   0.00025  -0.00024   0.00047   0.00024   1.66229
   A55        1.67162  -0.00021   0.00031  -0.00137  -0.00104   1.67057
   A56        3.23193   0.00002  -0.00671   0.00674   0.00008   3.23200
   A57        3.33367   0.00004   0.00007  -0.00090  -0.00080   3.33287
   A58        2.91374   0.00005  -0.00566   0.00373  -0.00199   2.91174
   A59        3.12135   0.00006   0.00013  -0.00028  -0.00021   3.12114
    D1       -1.30572  -0.00010  -0.00164  -0.00381  -0.00544  -1.31116
    D2        2.86263  -0.00012  -0.00216  -0.00270  -0.00487   2.85776
    D3        0.78040  -0.00007  -0.00172  -0.00346  -0.00518   0.77522
    D4        1.80061  -0.00004  -0.00120  -0.00388  -0.00508   1.79553
    D5       -0.31423  -0.00006  -0.00173  -0.00278  -0.00450  -0.31873
    D6       -2.39646  -0.00001  -0.00129  -0.00353  -0.00482  -2.40127
    D7       -0.07665  -0.00005  -0.00026  -0.00253  -0.00279  -0.07944
    D8        3.09943  -0.00010  -0.00069  -0.00245  -0.00314   3.09629
    D9       -1.08018   0.00000   0.00091  -0.00293  -0.00202  -1.08220
   D10        3.11020   0.00002   0.00095  -0.00263  -0.00168   3.10852
   D11        1.03350   0.00002   0.00114  -0.00287  -0.00173   1.03177
   D12        0.99306  -0.00001   0.00110  -0.00370  -0.00260   0.99046
   D13       -1.09974   0.00001   0.00114  -0.00340  -0.00226  -1.10200
   D14        3.10674   0.00001   0.00133  -0.00364  -0.00230   3.10444
   D15        3.12843  -0.00004   0.00078  -0.00332  -0.00254   3.12589
   D16        1.03563  -0.00002   0.00082  -0.00302  -0.00220   1.03343
   D17       -1.04107  -0.00001   0.00101  -0.00326  -0.00225  -1.04332
   D18       -1.64415   0.00002  -0.00080  -0.00077  -0.00158  -1.64572
   D19        2.58221   0.00006  -0.00106  -0.00011  -0.00115   2.58105
   D20        0.44159   0.00000  -0.00219  -0.00054  -0.00275   0.43884
   D21        2.54410  -0.00004  -0.00150   0.00022  -0.00128   2.54282
   D22        0.48727  -0.00001  -0.00175   0.00088  -0.00086   0.48641
   D23       -1.65335  -0.00007  -0.00289   0.00045  -0.00245  -1.65580
   D24        0.41691  -0.00002  -0.00111  -0.00007  -0.00117   0.41573
   D25       -1.63992   0.00001  -0.00136   0.00059  -0.00075  -1.64068
   D26        2.50265  -0.00005  -0.00249   0.00016  -0.00235   2.50030
   D27        1.86745   0.00001  -0.00202  -0.00405  -0.00613   1.86132
   D28       -0.14039   0.00001  -0.00141  -0.01070  -0.01217  -0.15257
   D29       -2.22993  -0.00003  -0.00192  -0.00398  -0.00586  -2.23579
   D30        2.04541  -0.00003  -0.00131  -0.01063  -0.01190   2.03350
   D31       -0.21899  -0.00003  -0.00005  -0.00553  -0.00557  -0.22456
   D32       -2.22684  -0.00003   0.00056  -0.01218  -0.01161  -2.23845
   D33        2.24189   0.00015   0.01063   0.00609   0.01669   2.25858
   D34       -1.92524   0.00010   0.00942   0.00682   0.01623  -1.90901
   D35        0.08991   0.00009   0.00949   0.00635   0.01583   0.10573
   D36       -1.10568  -0.00001   0.00076   0.00058   0.00133  -1.10436
   D37        0.98946   0.00001   0.00086   0.00103   0.00190   0.99136
   D38        3.10971   0.00004   0.00077   0.00144   0.00222   3.11193
   D39        3.08562  -0.00003   0.00080   0.00028   0.00107   3.08669
   D40       -1.10242   0.00000   0.00090   0.00073   0.00164  -1.10077
   D41        1.01783   0.00002   0.00082   0.00114   0.00196   1.01979
   D42        1.01167  -0.00002   0.00082   0.00061   0.00143   1.01310
   D43        3.10682   0.00000   0.00093   0.00106   0.00200   3.10881
   D44       -1.05612   0.00003   0.00084   0.00147   0.00231  -1.05381
   D45       -2.94728  -0.00001  -0.00002   0.00735   0.00733  -2.93995
   D46        0.15924   0.00001  -0.00040   0.00792   0.00752   0.16676
   D47        2.81080   0.00004   0.00081  -0.00296  -0.00216   2.80864
   D48        1.78728  -0.00002  -0.00119  -0.00164  -0.00283   1.78445
   D49       -0.34050   0.00002  -0.00113  -0.00209  -0.00323  -0.34373
   D50       -2.41633  -0.00004  -0.00135  -0.00236  -0.00372  -2.42005
   D51       -1.31955  -0.00004  -0.00082  -0.00221  -0.00304  -1.32258
   D52        2.83586   0.00000  -0.00076  -0.00267  -0.00343   2.83243
   D53        0.76002  -0.00006  -0.00098  -0.00294  -0.00392   0.75611
   D54        3.09762  -0.00002  -0.00060   0.00055  -0.00005   3.09758
   D55       -0.07786   0.00001  -0.00095   0.00112   0.00016  -0.07770
   D56       -3.09785   0.00005  -0.00897   0.02770   0.01872  -3.07912
   D57        1.12007   0.00000  -0.00872   0.02741   0.01869   1.13876
   D58       -1.05653   0.00000  -0.00896   0.02675   0.01779  -1.03874
   D59        1.11553   0.00001   0.00718  -0.03193  -0.02475   1.09077
   D60        3.13135  -0.00001  -0.00159  -0.02230  -0.02388   3.10746
   D61        0.50759  -0.00001   0.00122  -0.00152  -0.00030   0.50729
   D62        2.61495  -0.00003   0.00105  -0.00138  -0.00034   2.61461
   D63       -1.60875  -0.00002   0.00136  -0.00160  -0.00024  -1.60899
   D64        2.54645   0.00003   0.00100  -0.00141  -0.00040   2.54605
   D65       -1.62937   0.00001   0.00082  -0.00126  -0.00044  -1.62981
   D66        0.43011   0.00002   0.00114  -0.00148  -0.00035   0.42977
   D67       -1.62539   0.00001   0.00081  -0.00019   0.00061  -1.62478
   D68        0.48198  -0.00001   0.00063  -0.00005   0.00057   0.48254
   D69        2.54146   0.00000   0.00094  -0.00027   0.00066   2.54212
   D70       -0.44194  -0.00003  -0.00421  -0.00516  -0.00939  -0.45132
   D71       -2.46477   0.00007  -0.00409  -0.00458  -0.00867  -2.47344
   D72        1.69830  -0.00007  -0.00395  -0.00602  -0.00997   1.68832
   D73        0.23848  -0.00001  -0.00212   0.00513   0.00300   0.24148
   D74        2.57761   0.00000  -0.00141   0.01115   0.00972   2.58733
   D75        2.30580   0.00001  -0.00998   0.01060   0.00061   2.30641
         Item               Value     Threshold  Converged?
 Maximum Force            0.000254     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.051644     0.001800     NO 
 RMS     Displacement     0.011433     0.001200     NO 
 Predicted change in Energy=-6.956170D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 22:12:30 2021, MaxMem=  4294967296 cpu:        58.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.338797    1.135843   -0.155109
      2          6           0        2.853432   -0.146594    0.457870
      3          6           0        3.761870   -0.862257   -0.539860
      4          1           0        3.212719   -1.134057   -1.434747
      5          1           0        4.152130   -1.762352   -0.079816
      6          1           0        4.602129   -0.239652   -0.822451
      7          7           0        1.688110   -0.967798    0.803780
      8          1           0        3.419261    0.101527    1.350904
      9          1           0        1.428612   -0.810504    1.776558
     10          1           0        1.910649   -1.946481    0.711645
     11          8           0        3.132326    2.161569   -0.258132
     12          1           0        3.990782    2.022413    0.143444
     13          8           0        1.207695    1.218276   -0.587399
     14          1           0       -3.165188   -1.638035   -0.183102
     15          6           0       -3.675261   -0.732390   -0.490105
     16          8           0       -1.165786    0.359375    1.343806
     17          1           0       -1.786103   -0.383072   -2.061972
     18          1           0       -4.046225   -0.863213   -1.500033
     19          1           0       -4.527559   -0.570426    0.159052
     20          6           0       -2.259128    0.703836    0.961697
     21          1           0       -1.253841    1.117540   -1.716058
     22          7           0       -1.542347    0.233521   -1.302375
     23          6           0       -2.724120    0.462712   -0.458753
     24          1           0       -3.909979    1.538747    1.396758
     25          8           0       -3.085971    1.267502    1.801875
     26          1           0       -3.250626    1.349499   -0.798620
     27          8           0        0.617023   -0.279106    3.424262
     28          1           0       -0.150384    0.163151    3.059735
     29          1           0        0.966419    0.292908    4.100810
     30          8           0       -0.608036    2.911129   -1.963571
     31          1           0        0.266858    2.731876   -1.620185
     32          1           0       -0.487303    3.383768   -2.781631
     33         29           0        0.049916   -0.549154   -0.314956
     34         17           0       -0.368169   -2.727295   -0.897546
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511700   0.000000
     3  C    2.483057   1.527383   0.000000
     4  H    2.748392   2.164756   1.084557   0.000000
     5  H    3.419558   2.141587   1.083565   1.764393   0.000000
     6  H    2.731301   2.169291   1.083296   1.762194   1.752889
     7  N    2.401701   1.466971   2.473254   2.713499   2.735589
     8  H    2.122566   1.085927   2.149709   3.054370   2.461321
     9  H    2.889298   2.051786   3.288246   3.687846   3.430698
    10  H    3.230370   2.047641   2.483712   2.638640   2.384230
    11  O    1.300928   2.432705   3.101486   3.500291   4.058195
    12  H    1.898471   2.469214   2.973319   3.613775   3.794775
    13  O    1.213698   2.379896   3.294645   3.204933   4.220365
    14  H    6.163525   6.233700   6.979486   6.519072   7.319102
    15  C    6.306458   6.623114   7.438431   6.964047   7.905517
    16  O    3.889955   4.146685   5.415014   5.396481   5.899886
    17  H    4.791455   5.284961   5.772906   5.093684   6.410457
    18  H    6.824483   7.207787   7.866911   7.264289   8.368900
    19  H    7.082154   7.399186   8.323958   7.922738   8.764402
    20  C    4.751295   5.207240   6.399980   6.249953   6.947738
    21  H    3.917135   4.815982   5.519093   5.009888   6.339998
    22  N    4.146527   4.750350   5.469632   4.949590   6.156722
    23  C    5.116487   5.685115   6.620437   6.224812   7.237217
    24  H    6.451188   7.033179   8.268771   8.117519   8.836012
    25  O    5.768469   6.251601   7.544039   7.477747   8.069131
    26  H    5.630401   6.409101   7.357576   6.953239   8.062325
    27  O    4.216454   3.717333   5.093564   5.574814   5.193801
    28  H    4.180595   3.986044   5.414266   5.761387   5.663565
    29  H    4.550473   4.126135   5.539384   6.142026   5.643623
    30  O    3.886644   5.214864   5.946551   5.589396   6.931748
    31  H    2.997784   4.392524   5.128353   4.863942   6.137276
    32  H    4.465270   5.841090   6.411688   5.992913   7.436847
    33  Cu   2.846708   2.935816   3.731919   3.405784   4.284308
    34  Cl   4.775219   4.344638   4.545715   3.955977   4.693921
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415601   0.000000
     8  H    2.497809   2.107056   0.000000
     9  H    4.141489   1.019008   2.230620   0.000000
    10  H    3.537058   1.007885   2.622766   1.629982   0.000000
    11  O    2.871348   3.606432   2.629658   3.984448   4.394204
    12  H    2.534489   3.831410   2.339743   4.154178   4.516849
    13  O    3.701755   2.635356   3.145659   3.122987   3.492470
    14  H    7.918046   4.997765   6.980990   5.062418   5.163315
    15  C    8.298701   5.522255   7.376786   5.585104   5.841284
    16  O    6.190343   3.193390   4.592297   2.878679   3.896286
    17  H    6.508955   4.541431   6.243267   5.025078   4.878850
    18  H    8.697240   6.180704   8.049352   6.380649   6.445878
    19  H    9.188252   6.261640   8.063746   6.176564   6.606770
    20  C    7.151938   4.289521   5.723493   4.068987   4.947094
    21  H    6.077244   4.399238   5.681234   4.807419   5.029509
    22  N    6.181328   4.039172   5.628043   4.404137   4.553225
    23  C    7.368821   4.807091   6.414549   4.884965   5.353047
    24  H    8.974607   6.162223   7.468967   5.844979   6.818790
    25  O    8.262293   5.365129   6.624268   4.969931   6.040239
    26  H    8.011975   5.685831   7.117955   5.761287   6.307388
    27  O    5.823848   2.913495   3.506599   1.912064   3.436844
    28  H    6.149796   3.122249   3.958064   2.255610   3.769870
    29  H    6.143330   3.602864   3.689857   2.614056   4.170476
    30  O    6.194788   5.289290   5.924418   5.655710   6.090724
    31  H    5.316102   4.645768   5.067915   5.043412   5.479645
    32  H    6.547510   6.043486   6.565988   6.483806   6.809163
    33  Cu   4.590859   2.027440   3.814573   2.518638   2.543375
    34  Cl   5.558585   3.196658   5.234729   3.748779   2.896925
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957901   0.000000
    13  O    2.168507   2.987698   0.000000
    14  H    7.355358   8.044464   5.238709   0.000000
    15  C    7.400814   8.170589   5.259071   1.083798   0.000000
    16  O    4.928273   5.549482   3.178156   3.212274   3.294335
    17  H    5.824087   6.634954   3.701556   2.647066   2.482278
    18  H    7.888170   8.696053   5.724437   1.763770   1.083829
    19  H    8.143199   8.904223   6.053907   1.764346   1.083536
    20  C    5.716708   6.439687   3.831868   2.759686   2.485137
    21  H    4.738566   5.637607   2.709830   3.687329   3.284582
    22  N    5.163369   5.992165   3.007269   2.718291   2.478324
    23  C    6.101174   6.919914   4.005820   2.164177   1.527718
    24  H    7.260897   8.014159   5.498196   3.625274   2.961993
    25  O    6.611369   7.307579   4.913921   3.519738   3.098387
    26  H    6.457063   7.333368   4.465250   3.051478   2.147035
    27  O    5.083667   5.238607   4.322554   5.400452   5.826786
    28  H    5.077213   5.395448   4.032276   4.780095   5.082136
    29  H    5.213772   5.272447   4.784749   6.257046   6.608550
    30  O    4.178597   5.135996   2.838394   5.513981   4.985399
    31  H    3.223562   4.181069   2.059808   5.739361   5.368288
    32  H    4.578596   5.519294   3.518100   6.256351   5.688315
    33  Cu   4.105180   4.727950   2.130373   3.397048   3.733791
    34  Cl   6.046760   6.530225   4.259938   3.085487   3.883621
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.540529   0.000000
    18  H    4.228366   2.377911   0.000000
    19  H    3.683707   3.533218   1.752133   0.000000
    20  C    1.208329   3.247722   3.421911   2.722822   0.000000
    21  H    3.153623   1.629355   3.430373   4.133098   2.890005
    22  N    2.675802   1.008262   2.740675   3.419590   2.420950
    23  C    2.385016   2.040965   2.142500   2.168283   1.513947
    24  H    2.987359   4.490774   3.765550   2.522287   1.900437
    25  O    2.172932   4.398109   4.045322   2.855700   1.306632
    26  H    3.149110   2.596668   2.453783   2.496759   2.121006
    27  O    2.813248   5.990375   6.807037   6.100262   3.911860
    28  H    2.003486   5.404241   6.084611   5.302053   3.023393
    29  H    3.485941   6.783304   7.604779   6.816642   4.519629
    30  O    4.214413   3.499898   5.126565   5.655919   4.019383
    31  H    4.057891   3.756691   5.616208   6.087472   4.142423
    32  H    5.160090   4.048935   5.687290   6.372357   4.932941
    33  Cu   2.248299   2.539806   4.275677   4.602001   2.920875
    34  Cl   3.897100   2.976879   4.167241   4.803021   4.336493
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017772   0.000000
    23  C    2.042385   1.469971   0.000000
    24  H    4.113649   3.820290   2.450925   0.000000
    25  O    3.969262   3.617770   2.426738   0.957435   0.000000
    26  H    2.209672   2.101760   1.085868   2.300053   2.606992
    27  O    5.645675   5.221759   5.176035   5.282907   4.328545
    28  H    4.993663   4.579358   4.369623   4.335010   3.379271
    29  H    6.280567   5.957503   5.868434   5.713429   4.759916
    30  O    1.922313   2.911993   3.568898   4.906941   4.797942
    31  H    2.219864   3.100968   3.929883   5.288806   5.009625
    32  H    2.618934   3.636671   4.351055   5.707692   5.678044
    33  Cu   2.537861   2.030487   2.956319   4.792709   4.197022
    34  Cl   4.029533   3.210765   3.989886   6.000613   5.534594
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.953470   0.000000
    28  H    5.089777   0.957802   0.000000
    29  H    6.550135   0.952363   1.532294   0.000000
    30  O    3.283151   6.380213   5.744077   6.790486   0.000000
    31  H    3.867639   5.885158   5.354820   6.258413   0.956809
    32  H    3.963147   7.290356   6.678881   7.683405   0.952464
    33  Cu   3.838280   3.791608   3.454857   4.587814   3.889009
    34  Cl   4.993856   5.063819   4.905321   5.990519   5.743324
                   31         32         33         34
    31  H    0.000000
    32  H    1.530581   0.000000
    33  Cu   3.537775   4.673432   0.000000
    34  Cl   5.543286   6.396020   2.293143   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.02D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.344822    1.129981   -0.027397
      2          6           0        2.850059   -0.214497    0.444143
      3          6           0        3.758127   -0.822903   -0.622700
      4          1           0        3.210738   -0.992599   -1.543479
      5          1           0        4.141682   -1.769954   -0.262016
      6          1           0        4.602870   -0.178282   -0.833420
      7          7           0        1.678923   -1.061488    0.695243
      8          1           0        3.414001   -0.068237    1.360556
      9          1           0        1.416759   -1.009279    1.678565
     10          1           0        1.896336   -2.025671    0.497975
     11          8           0        3.144428    2.156097   -0.015948
     12          1           0        4.000623    1.969039    0.370719
     13          8           0        1.215782    1.265610   -0.451584
     14          1           0       -3.174403   -1.591699   -0.373286
     15          6           0       -3.678296   -0.655047   -0.581594
     16          8           0       -1.169481    0.216079    1.367670
     17          1           0       -1.781498   -0.148240   -2.100479
     18          1           0       -4.046297   -0.673162   -1.600874
     19          1           0       -4.532041   -0.559514    0.078741
     20          6           0       -2.259485    0.606504    1.021955
     21          1           0       -1.242143    1.302718   -1.591938
     22          7           0       -1.537081    0.380715   -1.277643
     23          6           0       -2.720628    0.523904   -0.417685
     24          1           0       -3.907231    1.398992    1.540178
     25          8           0       -3.086232    1.080449    1.915907
     26          1           0       -3.240938    1.445479   -0.660762
     27          8           0        0.602139   -0.655238    3.371799
     28          1           0       -0.161456   -0.171444    3.055172
     29          1           0        0.952248   -0.162201    4.107552
     30          8           0       -0.585451    3.108715   -1.641125
     31          1           0        0.287171    2.888022   -1.316611
     32          1           0       -0.459101    3.666712   -2.402612
     33         29           0        0.047180   -0.514051   -0.376318
     34         17           0       -0.380913   -2.613478   -1.193414
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4510732      0.2910598      0.2674667
 Leave Link  202 at Wed May 12 22:12:31 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.2270233687 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2602
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    343.130 Ang**2
 GePol: Cavity volume                                =    358.967 Ang**3
 Leave Link  301 at Wed May 12 22:12:31 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.17D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 22:12:34 2021, MaxMem=  4294967296 cpu:        53.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 22:12:34 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949   -0.009991   -0.000410    0.001625 Ang=  -1.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39723544186    
 Leave Link  401 at Wed May 12 22:12:43 2021, MaxMem=  4294967296 cpu:       116.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20311212.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2590.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   2204    471.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for    447.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.95D-12 for   2162   2115.
 E= -2900.77728034732    
 DIIS: error= 3.65D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77728034732     IErMin= 1 ErrMin= 3.65D-04
 ErrMax= 3.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 6.72D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=2.00D-02              OVMax= 2.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.97D-01
 E= -2900.77750925484     Delta-E=       -0.000228907528 Rises=F Damp=F
 DIIS: error= 8.02D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77750925484     IErMin= 2 ErrMin= 8.02D-05
 ErrMax= 8.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 6.72D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=2.48D-03 DE=-2.29D-04 OVMax= 7.36D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  9.97D-01  1.09D+00
 E= -2900.77751809797     Delta-E=       -0.000008843126 Rises=F Damp=F
 DIIS: error= 4.16D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77751809797     IErMin= 3 ErrMin= 4.16D-05
 ErrMax= 4.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-06 BMatP= 1.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-01 0.463D+00 0.599D+00
 Coeff:     -0.620D-01 0.463D+00 0.599D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=1.30D-03 DE=-8.84D-06 OVMax= 2.55D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.75D-06    CP:  9.97D-01  1.08D+00  9.76D-01
 E= -2900.77751941460     Delta-E=       -0.000001316635 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77751941460     IErMin= 4 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 7.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-02-0.323D-01 0.253D+00 0.781D+00
 Coeff:     -0.180D-02-0.323D-01 0.253D+00 0.781D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=2.65D-04 DE=-1.32D-06 OVMax= 2.51D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.97D-01  1.08D+00  1.04D+00  1.02D+00
 E= -2900.77751984476     Delta-E=       -0.000000430155 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77751984476     IErMin= 5 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-02-0.632D-01 0.823D-01 0.428D+00 0.548D+00
 Coeff:      0.485D-02-0.632D-01 0.823D-01 0.428D+00 0.548D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.91D-07 MaxDP=1.22D-04 DE=-4.30D-07 OVMax= 1.54D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.30D-07    CP:  9.97D-01  1.08D+00  1.06D+00  1.04D+00  9.58D-01
 E= -2900.77752001831     Delta-E=       -0.000000173554 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77752001831     IErMin= 6 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 3.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-02-0.671D-02-0.590D-01-0.135D+00 0.139D+00 0.106D+01
 Coeff:      0.169D-02-0.671D-02-0.590D-01-0.135D+00 0.139D+00 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.10D-04 DE=-1.74D-07 OVMax= 2.89D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.81D-07    CP:  9.97D-01  1.08D+00  1.07D+00  1.10D+00  1.24D+00
                    CP:  1.53D+00
 E= -2900.77752026501     Delta-E=       -0.000000246701 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77752026501     IErMin= 7 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.410D-01-0.798D-01-0.341D+00-0.314D+00 0.489D+00
 Coeff-Com:  0.121D+01
 Coeff:     -0.260D-02 0.410D-01-0.798D-01-0.341D+00-0.314D+00 0.489D+00
 Coeff:      0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=2.83D-04 DE=-2.47D-07 OVMax= 4.23D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.85D-07    CP:  9.97D-01  1.08D+00  1.08D+00  1.20D+00  1.62D+00
                    CP:  2.31D+00  1.99D+00
 E= -2900.77752056616     Delta-E=       -0.000000301146 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77752056616     IErMin= 8 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-02 0.375D-01 0.172D-01-0.615D-01-0.366D+00-0.970D+00
 Coeff-Com:  0.743D+00 0.160D+01
 Coeff:     -0.383D-02 0.375D-01 0.172D-01-0.615D-01-0.366D+00-0.970D+00
 Coeff:      0.743D+00 0.160D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=3.45D-04 DE=-3.01D-07 OVMax= 7.66D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.97D-01  1.08D+00  1.07D+00  1.33D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00
 E= -2900.77752093315     Delta-E=       -0.000000366988 Rises=F Damp=F
 DIIS: error= 7.36D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77752093315     IErMin= 9 ErrMin= 7.36D-06
 ErrMax= 7.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 6.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.106D-01 0.574D-01 0.193D+00 0.426D-01-0.757D+00
 Coeff-Com: -0.447D+00 0.704D+00 0.122D+01
 Coeff:     -0.162D-04-0.106D-01 0.574D-01 0.193D+00 0.426D-01-0.757D+00
 Coeff:     -0.447D+00 0.704D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.36D-04 DE=-3.67D-07 OVMax= 5.99D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.74D-07    CP:  9.97D-01  1.08D+00  1.07D+00  1.42D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2900.77752106260     Delta-E=       -0.000000129447 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77752106260     IErMin=10 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 2.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.156D-01 0.142D-01 0.866D-01 0.112D+00 0.252D-01
 Coeff-Com: -0.370D+00-0.195D+00 0.393D+00 0.949D+00
 Coeff:      0.114D-02-0.156D-01 0.142D-01 0.866D-01 0.112D+00 0.252D-01
 Coeff:     -0.370D+00-0.195D+00 0.393D+00 0.949D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.59D-07 MaxDP=9.54D-05 DE=-1.29D-07 OVMax= 1.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.58D-07    CP:  9.97D-01  1.08D+00  1.08D+00  1.45D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.40D+00
 E= -2900.77752107386     Delta-E=       -0.000000011269 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77752107386     IErMin=11 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.960D-03-0.280D-02-0.588D-02 0.828D-02 0.595D-01
 Coeff-Com:  0.222D-02-0.768D-01-0.636D-01 0.932D-01 0.987D+00
 Coeff:      0.142D-03-0.960D-03-0.280D-02-0.588D-02 0.828D-02 0.595D-01
 Coeff:      0.222D-02-0.768D-01-0.636D-01 0.932D-01 0.987D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=8.42D-06 DE=-1.13D-08 OVMax= 2.59D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.57D-08    CP:  9.97D-01  1.08D+00  1.08D+00  1.45D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.44D+00
                    CP:  1.09D+00
 E= -2900.77752107483     Delta-E=       -0.000000000963 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77752107483     IErMin=12 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 6.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-03 0.342D-02-0.418D-02-0.223D-01-0.238D-01 0.108D-01
 Coeff-Com:  0.908D-01 0.223D-01-0.114D+00-0.197D+00 0.335D+00 0.901D+00
 Coeff:     -0.225D-03 0.342D-02-0.418D-02-0.223D-01-0.238D-01 0.108D-01
 Coeff:      0.908D-01 0.223D-01-0.114D+00-0.197D+00 0.335D+00 0.901D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.76D-08 MaxDP=5.39D-06 DE=-9.63D-10 OVMax= 1.92D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  9.97D-01  1.08D+00  1.08D+00  1.45D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.47D+00
                    CP:  1.16D+00  1.34D+00
 E= -2900.77752107551     Delta-E=       -0.000000000682 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77752107551     IErMin=13 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 4.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-04-0.295D-03 0.321D-02 0.113D-01 0.130D-04-0.477D-01
 Coeff-Com: -0.297D-01 0.533D-01 0.824D-01-0.116D-01-0.879D+00-0.290D+00
 Coeff-Com:  0.211D+01
 Coeff:     -0.399D-04-0.295D-03 0.321D-02 0.113D-01 0.130D-04-0.477D-01
 Coeff:     -0.297D-01 0.533D-01 0.824D-01-0.116D-01-0.879D+00-0.290D+00
 Coeff:      0.211D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=9.21D-06 DE=-6.82D-10 OVMax= 4.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  9.97D-01  1.08D+00  1.08D+00  1.45D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.51D+00
                    CP:  1.24D+00  2.02D+00  2.73D+00
 E= -2900.77752107674     Delta-E=       -0.000000001226 Rises=F Damp=F
 DIIS: error= 8.66D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77752107674     IErMin=14 ErrMin= 8.66D-07
 ErrMax= 8.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-03-0.336D-02 0.553D-02 0.262D-01 0.228D-01-0.340D-01
 Coeff-Com: -0.982D-01 0.330D-02 0.148D+00 0.184D+00-0.764D+00-0.102D+01
 Coeff-Com:  0.110D+01 0.143D+01
 Coeff:      0.188D-03-0.336D-02 0.553D-02 0.262D-01 0.228D-01-0.340D-01
 Coeff:     -0.982D-01 0.330D-02 0.148D+00 0.184D+00-0.764D+00-0.102D+01
 Coeff:      0.110D+01 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.11D-05 DE=-1.23D-09 OVMax= 5.26D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.15D-08    CP:  9.97D-01  1.08D+00  1.08D+00  1.46D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.54D+00
                    CP:  1.31D+00  2.88D+00  3.00D+00  2.08D+00
 E= -2900.77752107764     Delta-E=       -0.000000000903 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77752107764     IErMin=15 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.175D-02 0.173D-02 0.953D-02 0.133D-01 0.148D-02
 Coeff-Com: -0.397D-01-0.238D-01 0.453D-01 0.108D+00-0.328D-01-0.434D+00
 Coeff-Com: -0.314D+00 0.762D+00 0.904D+00
 Coeff:      0.123D-03-0.175D-02 0.173D-02 0.953D-02 0.133D-01 0.148D-02
 Coeff:     -0.397D-01-0.238D-01 0.453D-01 0.108D+00-0.328D-01-0.434D+00
 Coeff:     -0.314D+00 0.762D+00 0.904D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.58D-08 MaxDP=5.52D-06 DE=-9.03D-10 OVMax= 2.70D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  9.97D-01  1.08D+00  1.08D+00  1.46D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.55D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  2.68D+00  1.54D+00
 E= -2900.77752107776     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 9.70D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77752107776     IErMin=16 ErrMin= 9.70D-08
 ErrMax= 9.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-05 0.186D-03-0.664D-03-0.283D-02-0.651D-03 0.827D-02
 Coeff-Com:  0.968D-02-0.944D-02-0.191D-01-0.487D-02 0.170D+00 0.856D-01
 Coeff-Com: -0.376D+00-0.591D-01 0.329D+00 0.871D+00
 Coeff:     -0.203D-05 0.186D-03-0.664D-03-0.283D-02-0.651D-03 0.827D-02
 Coeff:      0.968D-02-0.944D-02-0.191D-01-0.487D-02 0.170D+00 0.856D-01
 Coeff:     -0.376D+00-0.591D-01 0.329D+00 0.871D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=2.50D-06 DE=-1.18D-10 OVMax= 7.51D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.76D-09    CP:  9.97D-01  1.08D+00  1.08D+00  1.46D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.55D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  2.88D+00  1.68D+00
                    CP:  1.16D+00
 E= -2900.77752107777     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 5.91D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77752107777     IErMin=17 ErrMin= 5.91D-08
 ErrMax= 5.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.281D-03-0.455D-03-0.218D-02-0.190D-02 0.268D-02
 Coeff-Com:  0.825D-02-0.217D-03-0.123D-01-0.151D-01 0.642D-01 0.842D-01
 Coeff-Com: -0.936D-01-0.116D+00-0.504D-03 0.316D+00 0.766D+00
 Coeff:     -0.157D-04 0.281D-03-0.455D-03-0.218D-02-0.190D-02 0.268D-02
 Coeff:      0.825D-02-0.217D-03-0.123D-01-0.151D-01 0.642D-01 0.842D-01
 Coeff:     -0.936D-01-0.116D+00-0.504D-03 0.316D+00 0.766D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.28D-09 MaxDP=4.26D-07 DE=-1.46D-11 OVMax= 1.62D-06

 Error on total polarization charges =  0.01425
 SCF Done:  E(UBHandHLYP) =  -2900.77752108     A.U. after   17 cycles
            NFock= 17  Conv=0.43D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601793976D+03 PE=-1.078651494657D+04 EE= 3.032908608148D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 22:18:20 2021, MaxMem=  4294967296 cpu:      5344.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.77586987D+02


 **** Warning!!: The largest beta MO coefficient is  0.77303917D+02

 Leave Link  801 at Wed May 12 22:18:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 22:18:23 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 22:18:23 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 22:27:51 2021, MaxMem=  4294967296 cpu:      8926.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.71D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.00D+01 5.33D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.44D-01 1.76D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.04D-03 9.56D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.64D-05 7.58D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.52D-07 5.08D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.76D-09 6.35D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.49D-11 4.99D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.62D-13 3.79D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.51D-15 4.42D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 5.56D-16 1.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   757 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 12 23:17:18 2021, MaxMem=  4294967296 cpu:     47211.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed May 12 23:17:44 2021, MaxMem=  4294967296 cpu:       366.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 12 23:17:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 12 23:24:49 2021, MaxMem=  4294967296 cpu:      6661.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.42341398D+00 3.55195350D+00 5.18293107D-01
 Polarizability= 1.96659253D+02-2.05157689D+00 1.73625636D+02
                 7.11747588D+00 6.65072404D+00 1.59475094D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007614    0.000120157    0.000043452
      2        6          -0.000054456    0.000010485    0.000045070
      3        6          -0.000026840   -0.000031270    0.000023502
      4        1          -0.000025329    0.000020480   -0.000032914
      5        1           0.000001630   -0.000003145    0.000001150
      6        1           0.000047281    0.000012989    0.000000723
      7        7           0.000074763   -0.000034076   -0.000064786
      8        1           0.000010195   -0.000012849   -0.000040314
      9        1          -0.000000741   -0.000008302    0.000018261
     10        1           0.000017050    0.000011955    0.000012743
     11        8          -0.000014776    0.000012612    0.000002107
     12        1          -0.000003913   -0.000061506    0.000020755
     13        8          -0.000021632   -0.000033958   -0.000071229
     14        1          -0.000008865    0.000020495    0.000023210
     15        6           0.000026584   -0.000012281   -0.000016085
     16        8           0.000003201    0.000004787   -0.000002318
     17        1           0.000033233   -0.000011801    0.000008956
     18        1          -0.000022643   -0.000014966    0.000018781
     19        1           0.000014466   -0.000003078   -0.000039828
     20        6          -0.000024657   -0.000014515   -0.000024149
     21        1           0.000003474    0.000029151    0.000033481
     22        7           0.000023296    0.000005614    0.000003469
     23        6           0.000029173   -0.000019802    0.000002194
     24        1          -0.000039394    0.000054503    0.000020443
     25        8           0.000001597    0.000048057   -0.000001636
     26        1          -0.000023182   -0.000042931    0.000052975
     27        8           0.000004018    0.000008177   -0.000019330
     28        1          -0.000002367    0.000025106    0.000007451
     29        1           0.000010919   -0.000008183   -0.000013073
     30        8           0.000012455   -0.000058777   -0.000042086
     31        1          -0.000005540   -0.000005591   -0.000005855
     32        1           0.000008606   -0.000004379   -0.000009239
     33       29          -0.000041971   -0.000012394    0.000009852
     34       17          -0.000013250    0.000009233    0.000034267
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000120157 RMS     0.000029394
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 12 23:24:50 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000139483 RMS     0.000037715
 Search for a local minimum.
 Step number   7 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37715D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.13D-06 DEPred=-6.96D-06 R=-8.82D-01
 Trust test=-8.82D-01 RLast= 6.71D-02 DXMaxT set to 1.26D-01
 ITU= -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00030   0.00052   0.00142   0.00178   0.00201
     Eigenvalues ---    0.00218   0.00236   0.00251   0.00329   0.00350
     Eigenvalues ---    0.00415   0.00484   0.00700   0.00869   0.01029
     Eigenvalues ---    0.01097   0.01275   0.01349   0.01435   0.01528
     Eigenvalues ---    0.02087   0.02486   0.02752   0.03000   0.03429
     Eigenvalues ---    0.03620   0.03775   0.04457   0.04563   0.04683
     Eigenvalues ---    0.04726   0.04757   0.04833   0.04900   0.05037
     Eigenvalues ---    0.05395   0.05578   0.05737   0.05890   0.06006
     Eigenvalues ---    0.06596   0.06934   0.07346   0.08199   0.09028
     Eigenvalues ---    0.09835   0.10264   0.11847   0.12187   0.13096
     Eigenvalues ---    0.13211   0.13750   0.14644   0.14812   0.15117
     Eigenvalues ---    0.16176   0.16497   0.17164   0.17521   0.17660
     Eigenvalues ---    0.18430   0.19154   0.21568   0.24490   0.24868
     Eigenvalues ---    0.25177   0.27479   0.30627   0.30903   0.32630
     Eigenvalues ---    0.34388   0.35083   0.35688   0.35757   0.35882
     Eigenvalues ---    0.35912   0.36167   0.36553   0.36610   0.38058
     Eigenvalues ---    0.42616   0.44215   0.45969   0.47511   0.47587
     Eigenvalues ---    0.49824   0.52324   0.54693   0.55437   0.55574
     Eigenvalues ---    0.55947   0.57917   0.57949   0.83275   0.87141
     Eigenvalues ---    0.91829
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-1.63391143D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.67D-03 SmlDif=  1.00D-05
 RMS Error=  0.3938416756D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.79399    0.12029    0.11214   -0.05994    0.03351
 Iteration  1 RMS(Cart)=  0.01306983 RMS(Int)=  0.00007260
 Iteration  2 RMS(Cart)=  0.00011516 RMS(Int)=  0.00004164
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004164
 ITry= 1 IFail=0 DXMaxC= 5.43D-02 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85670   0.00004  -0.00006  -0.00003  -0.00009   2.85661
    R2        2.45840  -0.00005  -0.00013  -0.00002  -0.00015   2.45825
    R3        2.29356   0.00004   0.00005  -0.00002   0.00003   2.29358
    R4        2.88634   0.00000   0.00004   0.00012   0.00016   2.88649
    R5        2.77217  -0.00004   0.00010  -0.00034  -0.00024   2.77193
    R6        2.05210  -0.00003  -0.00011  -0.00004  -0.00015   2.05195
    R7        2.04952   0.00004   0.00004   0.00008   0.00012   2.04964
    R8        2.04764   0.00000   0.00009  -0.00007   0.00002   2.04766
    R9        2.04713   0.00005  -0.00003   0.00018   0.00014   2.04728
   R10        1.92565  -0.00002  -0.00002   0.00006   0.00001   1.92566
   R11        1.90463  -0.00001   0.00000  -0.00003  -0.00003   1.90460
   R12        3.83131  -0.00005  -0.00003  -0.00017  -0.00021   3.83110
   R13        3.61328  -0.00002   0.00197  -0.00349  -0.00155   3.61173
   R14        1.81017   0.00002  -0.00006   0.00008   0.00002   1.81019
   R15        2.04808  -0.00002   0.00002  -0.00008  -0.00006   2.04802
   R16        2.04814   0.00000  -0.00001   0.00001   0.00000   2.04814
   R17        2.04759  -0.00004  -0.00002  -0.00003  -0.00005   2.04754
   R18        2.88697   0.00000  -0.00003   0.00001  -0.00002   2.88695
   R19        2.28341   0.00004  -0.00019   0.00008  -0.00010   2.28331
   R20        3.78604   0.00003  -0.00140   0.00481   0.00343   3.78947
   R21        1.90534  -0.00001   0.00001  -0.00001   0.00000   1.90534
   R22        2.86095   0.00000  -0.00011   0.00012   0.00004   2.86099
   R23        2.46918   0.00008   0.00010   0.00010   0.00021   2.46938
   R24        1.92331  -0.00001   0.00002   0.00012   0.00013   1.92344
   R25        3.63265  -0.00004   0.00165  -0.00444  -0.00279   3.62985
   R26        2.77784   0.00003  -0.00011   0.00011   0.00002   2.77786
   R27        3.83706  -0.00008   0.00037  -0.00099  -0.00063   3.83643
   R28        2.05199  -0.00004  -0.00003  -0.00007  -0.00011   2.05189
   R29        1.80929   0.00004   0.00002   0.00001   0.00003   1.80932
   R30        1.80998   0.00005  -0.00013   0.00009  -0.00003   1.80996
   R31        1.79970  -0.00002   0.00000  -0.00004  -0.00004   1.79966
   R32        1.80811   0.00000   0.00006  -0.00008  -0.00002   1.80809
   R33        1.79990   0.00000   0.00001   0.00001   0.00002   1.79992
   R34        4.33341  -0.00002  -0.00072   0.00047  -0.00025   4.33316
    A1        2.08672  -0.00011   0.00038  -0.00040  -0.00002   2.08670
    A2        2.11684   0.00004  -0.00034  -0.00023  -0.00057   2.11627
    A3        2.07911   0.00007  -0.00004   0.00060   0.00056   2.07967
    A4        1.91250  -0.00003  -0.00021  -0.00081  -0.00102   1.91148
    A5        1.87557   0.00004  -0.00045   0.00028  -0.00017   1.87540
    A6        1.89337  -0.00001   0.00068   0.00037   0.00105   1.89442
    A7        1.94357   0.00002   0.00019  -0.00023  -0.00003   1.94354
    A8        1.91171   0.00001  -0.00014  -0.00001  -0.00015   1.91156
    A9        1.92613  -0.00004  -0.00006   0.00041   0.00034   1.92648
   A10        1.93399  -0.00002   0.00024  -0.00010   0.00013   1.93412
   A11        1.90297   0.00001  -0.00009   0.00006  -0.00003   1.90293
   A12        1.94168   0.00000  -0.00009  -0.00011  -0.00020   1.94148
   A13        1.90128   0.00002   0.00004   0.00008   0.00012   1.90140
   A14        1.89814   0.00000  -0.00002   0.00011   0.00009   1.89823
   A15        1.88474  -0.00001  -0.00007  -0.00003  -0.00011   1.88463
   A16        1.91876  -0.00008  -0.00069   0.00044  -0.00027   1.91849
   A17        1.92477   0.00003   0.00049  -0.00026   0.00008   1.92485
   A18        1.97812   0.00008  -0.00016   0.00027   0.00028   1.97840
   A19        1.86856   0.00003   0.00039  -0.00010   0.00032   1.86888
   A20        1.86411  -0.00003  -0.00024  -0.00071  -0.00103   1.86307
   A21        1.90548  -0.00003   0.00021   0.00034   0.00060   1.90608
   A22        1.98112  -0.00012  -0.00001  -0.00094  -0.00094   1.98018
   A23        1.90093   0.00000  -0.00002   0.00005   0.00003   1.90096
   A24        1.90223   0.00000   0.00002   0.00002   0.00004   1.90227
   A25        1.93356  -0.00001   0.00000   0.00015   0.00015   1.93372
   A26        1.88291  -0.00003   0.00011  -0.00028  -0.00017   1.88274
   A27        1.90355   0.00004  -0.00004   0.00021   0.00017   1.90371
   A28        1.93959   0.00001  -0.00006  -0.00016  -0.00022   1.93937
   A29        2.43004   0.00006   0.00138   0.00197   0.00339   2.43343
   A30        2.12846  -0.00007  -0.00001  -0.00010  -0.00008   2.12838
   A31        2.08544   0.00001   0.00019  -0.00010   0.00007   2.08551
   A32        2.06877   0.00006  -0.00020   0.00022   0.00001   2.06878
   A33        2.85069   0.00011  -0.00090   0.00803   0.00713   2.85782
   A34        1.86867  -0.00003  -0.00002  -0.00025  -0.00027   1.86841
   A35        1.91065   0.00001  -0.00016   0.00018   0.00001   1.91066
   A36        1.89676  -0.00002  -0.00001  -0.00086  -0.00087   1.89589
   A37        1.90259   0.00007  -0.00022   0.00066   0.00044   1.90303
   A38        1.88617  -0.00006  -0.00028   0.00043   0.00014   1.88632
   A39        1.99484   0.00003   0.00066  -0.00017   0.00050   1.99533
   A40        1.91247   0.00002  -0.00030   0.00001  -0.00031   1.91216
   A41        1.94634  -0.00002  -0.00008   0.00023   0.00014   1.94648
   A42        1.90769   0.00000  -0.00001  -0.00022  -0.00023   1.90747
   A43        1.89270   0.00001   0.00017  -0.00010   0.00010   1.89280
   A44        1.88864  -0.00002   0.00033  -0.00016   0.00017   1.88881
   A45        1.91507   0.00002  -0.00010   0.00023   0.00013   1.91520
   A46        1.97660   0.00009  -0.00023   0.00045   0.00022   1.97682
   A47        1.71170   0.00004   0.00022   0.00547   0.00554   1.71724
   A48        2.24385  -0.00002  -0.00089   0.00312   0.00226   2.24611
   A49        1.86186  -0.00001  -0.00014   0.00053   0.00045   1.86232
   A50        2.46109   0.00003   0.00172  -0.00555  -0.00394   2.45715
   A51        1.65708  -0.00001  -0.00365   0.00407   0.00031   1.65739
   A52        2.23467   0.00001  -0.00754   0.00563  -0.00198   2.23269
   A53        1.86012   0.00000  -0.00141   0.00130  -0.00028   1.85984
   A54        1.66229  -0.00001  -0.00028  -0.00066  -0.00094   1.66136
   A55        1.67057   0.00000   0.00029  -0.00059  -0.00029   1.67028
   A56        3.23200  -0.00003  -0.00489   0.00058  -0.00426   3.22774
   A57        3.33287  -0.00001   0.00001  -0.00126  -0.00123   3.33164
   A58        2.91174  -0.00009  -0.00512  -0.00120  -0.00640   2.90534
   A59        3.12114   0.00010   0.00043   0.00157   0.00188   3.12303
    D1       -1.31116  -0.00001  -0.00433  -0.00260  -0.00693  -1.31809
    D2        2.85776  -0.00004  -0.00418  -0.00202  -0.00619   2.85157
    D3        0.77522  -0.00002  -0.00421  -0.00287  -0.00708   0.76814
    D4        1.79553  -0.00003  -0.00445  -0.00342  -0.00787   1.78766
    D5       -0.31873  -0.00006  -0.00430  -0.00284  -0.00713  -0.32586
    D6       -2.40127  -0.00004  -0.00433  -0.00369  -0.00802  -2.40929
    D7       -0.07944  -0.00001  -0.00031  -0.00081  -0.00111  -0.08056
    D8        3.09629   0.00001  -0.00018   0.00001  -0.00017   3.09612
    D9       -1.08220  -0.00001   0.00305   0.00210   0.00515  -1.07705
   D10        3.10852  -0.00002   0.00292   0.00203   0.00494   3.11347
   D11        1.03177  -0.00001   0.00312   0.00209   0.00522   1.03699
   D12        0.99046   0.00004   0.00248   0.00178   0.00427   0.99473
   D13       -1.10200   0.00003   0.00234   0.00171   0.00406  -1.09794
   D14        3.10444   0.00003   0.00255   0.00178   0.00433   3.10877
   D15        3.12589   0.00002   0.00244   0.00214   0.00458   3.13047
   D16        1.03343   0.00001   0.00230   0.00207   0.00437   1.03780
   D17       -1.04332   0.00001   0.00251   0.00214   0.00464  -1.03867
   D18       -1.64572   0.00004   0.00263  -0.00055   0.00206  -1.64366
   D19        2.58105   0.00004   0.00228  -0.00054   0.00178   2.58283
   D20        0.43884   0.00000   0.00175  -0.00098   0.00074   0.43958
   D21        2.54282   0.00004   0.00306   0.00040   0.00344   2.54627
   D22        0.48641   0.00003   0.00271   0.00042   0.00316   0.48958
   D23       -1.65580  -0.00001   0.00218  -0.00003   0.00212  -1.65367
   D24        0.41573   0.00003   0.00314   0.00029   0.00341   0.41915
   D25       -1.64068   0.00003   0.00279   0.00030   0.00313  -1.63754
   D26        2.50030  -0.00001   0.00226  -0.00014   0.00210   2.50239
   D27        1.86132  -0.00002  -0.00374  -0.00502  -0.00893   1.85239
   D28       -0.15257  -0.00001  -0.00192  -0.01256  -0.01460  -0.16717
   D29       -2.23579  -0.00001  -0.00346  -0.00457  -0.00794  -2.24374
   D30        2.03350   0.00001  -0.00164  -0.01211  -0.01361   2.01989
   D31       -0.22456  -0.00004  -0.00170  -0.00483  -0.00655  -0.23111
   D32       -2.23845  -0.00002   0.00012  -0.01237  -0.01222  -2.25067
   D33        2.25858   0.00014   0.00785   0.00282   0.01063   2.26920
   D34       -1.90901   0.00006   0.00674   0.00304   0.00975  -1.89926
   D35        0.10573   0.00007   0.00717   0.00272   0.00988   0.11562
   D36       -1.10436   0.00001   0.00032   0.00181   0.00212  -1.10224
   D37        0.99136   0.00001   0.00028   0.00184   0.00213   0.99349
   D38        3.11193   0.00002   0.00010   0.00213   0.00223   3.11415
   D39        3.08669  -0.00001   0.00038   0.00152   0.00188   3.08858
   D40       -1.10077   0.00000   0.00033   0.00155   0.00189  -1.09888
   D41        1.01979   0.00000   0.00015   0.00184   0.00199   1.02179
   D42        1.01310   0.00000   0.00031   0.00183   0.00212   1.01522
   D43        3.10881   0.00001   0.00026   0.00185   0.00213   3.11094
   D44       -1.05381   0.00001   0.00009   0.00215   0.00223  -1.05157
   D45       -2.93995   0.00002   0.00206   0.00110   0.00316  -2.93679
   D46        0.16676   0.00003   0.00149   0.00163   0.00312   0.16989
   D47        2.80864   0.00002   0.00186  -0.00445  -0.00259   2.80606
   D48        1.78445  -0.00002  -0.00186  -0.00246  -0.00433   1.78012
   D49       -0.34373  -0.00001  -0.00168  -0.00269  -0.00437  -0.34809
   D50       -2.42005  -0.00003  -0.00185  -0.00282  -0.00468  -2.42473
   D51       -1.32258  -0.00004  -0.00131  -0.00298  -0.00429  -1.32688
   D52        2.83243  -0.00003  -0.00113  -0.00321  -0.00434   2.82809
   D53        0.75611  -0.00004  -0.00130  -0.00334  -0.00464   0.75146
   D54        3.09758  -0.00003  -0.00106   0.00026  -0.00080   3.09678
   D55       -0.07770  -0.00001  -0.00160   0.00077  -0.00083  -0.07853
   D56       -3.07912   0.00004  -0.01130   0.02293   0.01163  -3.06750
   D57        1.13876   0.00001  -0.01098   0.02250   0.01153   1.15029
   D58       -1.03874  -0.00003  -0.01147   0.02201   0.01054  -1.02820
   D59        1.09077  -0.00001   0.00370  -0.02590  -0.02232   1.06845
   D60        3.10746  -0.00001  -0.00568  -0.01780  -0.02335   3.08411
   D61        0.50729  -0.00001  -0.00034   0.00033  -0.00001   0.50728
   D62        2.61461   0.00001  -0.00065   0.00042  -0.00024   2.61437
   D63       -1.60899   0.00000  -0.00021   0.00030   0.00010  -1.60890
   D64        2.54605   0.00000  -0.00058   0.00051  -0.00007   2.54597
   D65       -1.62981   0.00002  -0.00089   0.00060  -0.00031  -1.63012
   D66        0.42977   0.00001  -0.00045   0.00048   0.00003   0.42980
   D67       -1.62478  -0.00001  -0.00067   0.00143   0.00077  -1.62401
   D68        0.48254   0.00001  -0.00098   0.00152   0.00053   0.48308
   D69        2.54212   0.00000  -0.00054   0.00141   0.00087   2.54300
   D70       -0.45132   0.00002   0.00139  -0.00156  -0.00019  -0.45151
   D71       -2.47344   0.00009   0.00157  -0.00105   0.00051  -2.47294
   D72        1.68832   0.00003   0.00162  -0.00209  -0.00049   1.68784
   D73        0.24148   0.00001  -0.00118   0.00657   0.00535   0.24683
   D74        2.58733   0.00000  -0.00216   0.01348   0.01131   2.59864
   D75        2.30641   0.00000  -0.01089   0.00872  -0.00216   2.30425
         Item               Value     Threshold  Converged?
 Maximum Force            0.000139     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.054291     0.001800     NO 
 RMS     Displacement     0.013139     0.001200     NO 
 Predicted change in Energy=-7.286164D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 12 23:24:54 2021, MaxMem=  4294967296 cpu:        59.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.332535    1.139323   -0.143036
      2          6           0        2.851933   -0.146178    0.459300
      3          6           0        3.760271   -0.850650   -0.546580
      4          1           0        3.211142   -1.112224   -1.444600
      5          1           0        4.150526   -1.755885   -0.096707
      6          1           0        4.600661   -0.224849   -0.821921
      7          7           0        1.689570   -0.973425    0.800194
      8          1           0        3.419079    0.095723    1.353109
      9          1           0        1.429796   -0.822811    1.773961
     10          1           0        1.915316   -1.950750    0.701827
     11          8           0        3.120654    2.170356   -0.232743
     12          1           0        3.977700    2.031515    0.171967
     13          8           0        1.202895    1.218766   -0.579726
     14          1           0       -3.168313   -1.634613   -0.172961
     15          6           0       -3.676528   -0.729444   -0.484299
     16          8           0       -1.165982    0.359523    1.345755
     17          1           0       -1.787899   -0.387584   -2.058719
     18          1           0       -4.047109   -0.864054   -1.493870
     19          1           0       -4.529023   -0.563105    0.163449
     20          6           0       -2.257301    0.708599    0.962220
     21          1           0       -1.252926    1.113121   -1.717915
     22          7           0       -1.542706    0.230899   -1.301124
     23          6           0       -2.723530    0.464270   -0.457301
     24          1           0       -3.903320    1.555320    1.393791
     25          8           0       -3.081095    1.280383    1.800072
     26          1           0       -3.249146    1.350683   -0.799336
     27          8           0        0.619014   -0.290545    3.420830
     28          1           0       -0.146775    0.158256    3.060966
     29          1           0        0.971138    0.273097    4.102935
     30          8           0       -0.600769    2.899911   -1.985650
     31          1           0        0.271057    2.723485   -1.633152
     32          1           0       -0.472402    3.358803   -2.810361
     33         29           0        0.048972   -0.552330   -0.313892
     34         17           0       -0.374736   -2.730781   -0.890710
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511653   0.000000
     3  C    2.482190   1.527466   0.000000
     4  H    2.745083   2.164974   1.084621   0.000000
     5  H    3.418986   2.141645   1.083575   1.764528   0.000000
     6  H    2.732443   2.169278   1.083372   1.762364   1.752891
     7  N    2.401414   1.466845   2.473191   2.715427   2.733675
     8  H    2.123235   1.085847   2.149617   3.054431   2.462810
     9  H    2.887868   2.051497   3.288890   3.689998   3.431093
    10  H    3.230544   2.047572   2.484471   2.643755   2.381553
    11  O    1.300849   2.432584   3.103881   3.500302   4.061343
    12  H    1.897842   2.468250   2.978332   3.617180   3.800848
    13  O    1.213711   2.379490   3.289947   3.196025   4.215494
    14  H    6.160758   6.233663   6.982797   6.525902   7.320241
    15  C    6.302189   6.622038   7.438047   6.964819   7.903581
    16  O    3.881264   4.145501   5.414187   5.395492   5.900924
    17  H    4.793669   5.284576   5.769158   5.088483   6.402080
    18  H    6.821885   7.206039   7.864649   7.262659   8.363531
    19  H    7.076239   7.398639   8.324615   7.924488   8.764986
    20  C    4.740644   5.204598   6.396788   6.245962   6.946600
    21  H    3.916179   4.814143   5.510042   4.995475   6.329045
    22  N    4.145346   4.749119   5.464489   4.942027   6.149051
    23  C    5.110602   5.683185   6.616393   6.219359   7.232687
    24  H    6.435897   7.028642   8.263435   8.110969   8.834597
    25  O    5.753516   6.247685   7.540050   7.472932   8.069265
    26  H    5.624105   6.406865   7.351304   6.943889   8.056028
    27  O    4.204976   3.711796   5.091322   5.573751   5.195370
    28  H    4.168345   3.981657   5.412697   5.761063   5.665830
    29  H    4.542248   4.121802   5.537153   6.140999   5.644667
    30  O    3.885764   5.213213   5.929274   5.560632   6.915153
    31  H    2.996615   4.390243   5.111720   4.836559   6.121739
    32  H    4.461881   5.833248   6.384333   5.951796   7.409144
    33  Cu   2.847023   2.935877   3.730533   3.404600   4.280007
    34  Cl   4.781844   4.349034   4.555392   3.973039   4.696686
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415564   0.000000
     8  H    2.495929   2.107129   0.000000
     9  H    4.141322   1.019014   2.231159   0.000000
    10  H    3.537177   1.007870   2.621741   1.630168   0.000000
    11  O    2.876553   3.605318   2.628323   3.980566   4.394289
    12  H    2.543044   3.828821   2.335475   4.147936   4.515818
    13  O    3.699662   2.635666   3.147784   3.123998   3.492242
    14  H    7.922470   4.998322   6.979733   5.058866   5.168025
    15  C    8.299426   5.523085   7.375948   5.584174   5.845272
    16  O    6.188254   3.198213   4.592650   2.884326   3.904665
    17  H    6.509213   4.539757   6.243939   5.023188   4.876260
    18  H    8.697357   6.179335   8.048007   6.377845   6.446124
    19  H    9.188934   6.264560   8.063601   6.178083   6.613994
    20  C    7.147456   4.293396   5.722735   4.074165   4.954864
    21  H    6.071034   4.399186   5.682774   4.810200   5.027944
    22  N    6.178859   4.039003   5.628724   4.404795   4.552947
    23  C    7.365569   4.808712   6.414441   4.887251   5.356752
    24  H    8.966386   6.166631   7.466566   5.851680   6.828461
    25  O    8.255298   5.370163   6.622345   4.977172   6.050660
    26  H    8.006390   5.687784   7.118508   5.765278   6.310675
    27  O    5.818829   2.912070   3.502148   1.911244   3.439427
    28  H    6.145058   3.124733   3.954238   2.259303   3.776991
    29  H    6.138045   3.602507   3.685840   2.614479   4.171870
    30  O    6.178451   5.292383   5.930426   5.667144   6.089510
    31  H    5.300588   4.647633   5.072763   5.052455   5.477608
    32  H    6.521688   6.039738   6.567023   6.490012   6.799119
    33  Cu   4.591645   2.027331   3.815296   2.517730   2.543719
    34  Cl   5.571266   3.195124   5.236113   3.741277   2.896371
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957912   0.000000
    13  O    2.168806   2.987499   0.000000
    14  H    7.350678   8.038966   5.235903   0.000000
    15  C    7.394174   8.163381   5.254845   1.083764   0.000000
    16  O    4.913860   5.534511   3.171333   3.208177   3.292079
    17  H    5.828477   6.638534   3.703057   2.648907   2.482456
    18  H    7.885107   8.692347   5.721568   1.763759   1.083828
    19  H    8.133040   8.893619   6.048327   1.764323   1.083510
    20  C    5.699743   6.422604   3.822410   2.758482   2.484873
    21  H    4.738321   5.636893   2.708818   3.688581   3.284920
    22  N    5.162350   5.990584   3.005765   2.719464   2.478439
    23  C    6.092261   6.910768   4.000133   2.164253   1.527707
    24  H    7.236027   7.989374   5.484657   3.629135   2.966278
    25  O    6.586811   7.282960   4.901000   3.521032   3.100370
    26  H    6.447266   7.323542   4.459405   3.051372   2.146819
    27  O    5.065850   5.218031   4.315482   5.391261   5.821885
    28  H    5.056991   5.372775   4.025037   4.775180   5.080952
    29  H    5.197895   5.252043   4.782814   6.249616   6.606709
    30  O    4.177789   5.135348   2.838322   5.517248   4.988644
    31  H    3.222933   4.180488   2.059661   5.740595   5.368986
    32  H    4.578927   5.519002   3.515979   6.257637   5.691288
    33  Cu   4.105464   4.727285   2.130490   3.397369   3.733599
    34  Cl   6.055726   6.538536   4.264335   3.085583   3.882313
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.540536   0.000000
    18  H    4.226287   2.376995   0.000000
    19  H    3.682273   3.533072   1.752004   0.000000
    20  C    1.208275   3.247773   3.421846   2.723231   0.000000
    21  H    3.156191   1.629251   3.430288   4.133046   2.890593
    22  N    2.676646   1.008262   2.740093   3.419577   2.421068
    23  C    2.384939   2.040981   2.142611   2.168094   1.513970
    24  H    2.987517   4.491070   3.769964   2.528432   1.900676
    25  O    2.173026   4.398266   4.047449   2.858930   1.306740
    26  H    3.150140   2.596702   2.454421   2.495521   2.121110
    27  O    2.813314   5.985659   6.801168   6.098123   3.913597
    28  H    2.005303   5.403925   6.083112   5.302835   3.026868
    29  H    3.489527   6.783419   7.602640   6.816932   4.525105
    30  O    4.227446   3.496032   5.127040   5.660590   4.029377
    31  H    4.065376   3.754884   5.615727   6.088531   4.145879
    32  H    5.172044   4.041153   5.687196   6.378172   4.943866
    33  Cu   2.249893   2.538831   4.274038   4.602826   2.921866
    34  Cl   3.895873   2.975206   4.163508   4.802934   4.336674
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017842   0.000000
    23  C    2.042751   1.469982   0.000000
    24  H    4.111306   3.819575   2.451292   0.000000
    25  O    3.968174   3.617385   2.426855   0.957449   0.000000
    26  H    2.210229   2.101819   1.085812   2.297744   2.605783
    27  O    5.646339   5.219367   5.175156   5.288441   4.334222
    28  H    4.997303   4.580582   4.371671   4.340840   3.385152
    29  H    6.287639   5.960290   5.872212   5.722229   4.768480
    30  O    1.920836   2.911949   3.574117   4.912778   4.806930
    31  H    2.218779   3.100478   3.931187   5.287004   5.010637
    32  H    2.616437   3.634161   4.356925   5.718272   5.690448
    33  Cu   2.537706   2.030152   2.956486   4.793640   4.198214
    34  Cl   4.028780   3.210007   3.989114   6.003375   5.536617
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.955342   0.000000
    28  H    5.093969   0.957788   0.000000
    29  H    6.557763   0.952340   1.532521   0.000000
    30  O    3.289582   6.395069   5.761173   6.814830   0.000000
    31  H    3.869323   5.894759   5.365605   6.276719   0.956798
    32  H    3.973295   7.303196   6.694924   7.707078   0.952475
    33  Cu   3.838580   3.787034   3.454405   4.586947   3.890361
    34  Cl   4.992888   5.052887   4.900433   5.980899   5.740616
                   31         32         33         34
    31  H    0.000000
    32  H    1.530419   0.000000
    33  Cu   3.538465   4.669170   0.000000
    34  Cl   5.542317   6.385737   2.293010   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.34D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.340662    1.130729   -0.017122
      2          6           0        2.850300   -0.217588    0.438295
      3          6           0        3.755891   -0.811358   -0.638968
      4          1           0        3.206791   -0.967107   -1.561266
      5          1           0        4.139222   -1.763871   -0.292685
      6          1           0        4.600971   -0.164457   -0.841586
      7          7           0        1.681784   -1.069794    0.683139
      8          1           0        3.417293   -0.081040    1.354231
      9          1           0        1.421112   -1.027242    1.667328
     10          1           0        1.901203   -2.031511    0.476361
     11          8           0        3.135810    2.159911    0.009986
     12          1           0        3.991117    1.970823    0.397659
     13          8           0        1.212434    1.266235   -0.443544
     14          1           0       -3.178482   -1.584758   -0.363691
     15          6           0       -3.680043   -0.646996   -0.572456
     16          8           0       -1.165885    0.213294    1.370917
     17          1           0       -1.786097   -0.144152   -2.096498
     18          1           0       -4.049534   -0.665328   -1.591193
     19          1           0       -4.532677   -0.548304    0.088806
     20          6           0       -2.254099    0.610528    1.027515
     21          1           0       -1.241802    1.305335   -1.589358
     22          7           0       -1.538271    0.384043   -1.274194
     23          6           0       -2.719165    0.529664   -0.410984
     24          1           0       -3.895280    1.414921    1.549094
     25          8           0       -3.075703    1.090657    1.923067
     26          1           0       -3.238190    1.452340   -0.652373
     27          8           0        0.610671   -0.676939    3.362417
     28          1           0       -0.151404   -0.185483    3.054082
     29          1           0        0.965207   -0.195531    4.103700
     30          8           0       -0.577227    3.106353   -1.654804
     31          1           0        0.292712    2.885654   -1.323201
     32          1           0       -0.444189    3.653701   -2.422866
     33         29           0        0.046214   -0.515543   -0.378836
     34         17           0       -0.390873   -2.612878   -1.196171
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4505818      0.2914199      0.2676912
 Leave Link  202 at Wed May 12 23:24:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.3954908751 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2604
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    343.053 Ang**2
 GePol: Cavity volume                                =    358.953 Ang**3
 Leave Link  301 at Wed May 12 23:24:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.25D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 12 23:24:59 2021, MaxMem=  4294967296 cpu:        62.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 12 23:24:59 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001354   -0.000728    0.000569 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39732115971    
 Leave Link  401 at Wed May 12 23:25:09 2021, MaxMem=  4294967296 cpu:       130.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20342448.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    142.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.25D-15 for   2080   1125.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for    322.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.33D-12 for   2139   2116.
 E= -2900.77714354212    
 DIIS: error= 3.80D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77714354212     IErMin= 1 ErrMin= 3.80D-04
 ErrMax= 3.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=2.89D-02              OVMax= 2.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  9.97D-01
 E= -2900.77751071272     Delta-E=       -0.000367170601 Rises=F Damp=F
 DIIS: error= 8.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77751071272     IErMin= 2 ErrMin= 8.59D-05
 ErrMax= 8.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 1.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D+00 0.112D+01
 Coeff:     -0.120D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.18D-05 MaxDP=5.34D-03 DE=-3.67D-04 OVMax= 1.05D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  9.97D-01  1.10D+00
 E= -2900.77752433315     Delta-E=       -0.000013620429 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77752433315     IErMin= 3 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 3.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-01 0.459D+00 0.603D+00
 Coeff:     -0.617D-01 0.459D+00 0.603D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.99D-06 MaxDP=1.61D-03 DE=-1.36D-05 OVMax= 3.58D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.92D-06    CP:  9.97D-01  1.09D+00  9.18D-01
 E= -2900.77752622044     Delta-E=       -0.000001887293 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77752622044     IErMin= 4 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-03-0.449D-01 0.261D+00 0.784D+00
 Coeff:     -0.375D-03-0.449D-01 0.261D+00 0.784D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=2.18D-04 DE=-1.89D-06 OVMax= 2.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  9.97D-01  1.09D+00  9.87D-01  9.98D-01
 E= -2900.77752665035     Delta-E=       -0.000000429913 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77752665035     IErMin= 5 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-02-0.541D-01 0.803D-01 0.363D+00 0.607D+00
 Coeff:      0.403D-02-0.541D-01 0.803D-01 0.363D+00 0.607D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=7.11D-05 DE=-4.30D-07 OVMax= 8.37D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.11D-07    CP:  9.97D-01  1.09D+00  9.98D-01  1.01D+00  9.81D-01
 E= -2900.77752672867     Delta-E=       -0.000000078313 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77752672867     IErMin= 6 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 2.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-02-0.115D-01-0.245D-01-0.294D-01 0.223D+00 0.841D+00
 Coeff:      0.155D-02-0.115D-01-0.245D-01-0.294D-01 0.223D+00 0.841D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=9.79D-05 DE=-7.83D-08 OVMax= 1.16D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.65D-07    CP:  9.97D-01  1.09D+00  1.00D+00  1.03D+00  1.13D+00
                    CP:  1.28D+00
 E= -2900.77752678571     Delta-E=       -0.000000057044 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77752678571     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 5.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-03 0.936D-02-0.342D-01-0.115D+00-0.558D-01 0.456D+00
 Coeff-Com:  0.740D+00
 Coeff:     -0.314D-03 0.936D-02-0.342D-01-0.115D+00-0.558D-01 0.456D+00
 Coeff:      0.740D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=9.90D-05 DE=-5.70D-08 OVMax= 1.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.97D-01  1.09D+00  9.97D-01  1.05D+00  1.25D+00
                    CP:  1.49D+00  1.22D+00
 E= -2900.77752683049     Delta-E=       -0.000000044779 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77752683049     IErMin= 8 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 3.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-02 0.132D-01 0.388D-02-0.272D-01-0.182D+00-0.441D+00
 Coeff-Com:  0.273D+00 0.136D+01
 Coeff:     -0.131D-02 0.132D-01 0.388D-02-0.272D-01-0.182D+00-0.441D+00
 Coeff:      0.273D+00 0.136D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.61D-07 MaxDP=9.04D-05 DE=-4.48D-08 OVMax= 2.07D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  9.97D-01  1.09D+00  9.93D-01  1.07D+00  1.37D+00
                    CP:  1.74D+00  1.90D+00  2.17D+00
 E= -2900.77752689999     Delta-E=       -0.000000069497 Rises=F Damp=F
 DIIS: error= 6.73D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77752689999     IErMin= 9 ErrMin= 6.73D-06
 ErrMax= 6.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-04-0.648D-02 0.378D-01 0.116D+00 0.414D-02-0.660D+00
 Coeff-Com: -0.679D+00 0.429D+00 0.176D+01
 Coeff:     -0.475D-04-0.648D-02 0.378D-01 0.116D+00 0.414D-02-0.660D+00
 Coeff:     -0.679D+00 0.429D+00 0.176D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.19D-04 DE=-6.95D-08 OVMax= 3.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.83D-07    CP:  9.97D-01  1.09D+00  9.90D-01  1.08D+00  1.51D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2900.77752697926     Delta-E=       -0.000000079272 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77752697926     IErMin=10 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 1.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.153D-01 0.155D-01 0.834D-01 0.151D+00 0.408D-01
 Coeff-Com: -0.584D+00-0.852D+00 0.851D+00 0.131D+01
 Coeff:      0.111D-02-0.153D-01 0.155D-01 0.834D-01 0.151D+00 0.408D-01
 Coeff:     -0.584D+00-0.852D+00 0.851D+00 0.131D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.10D-04 DE=-7.93D-08 OVMax= 3.26D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  9.97D-01  1.09D+00  9.88D-01  1.10D+00  1.63D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2900.77752700925     Delta-E=       -0.000000029993 Rises=F Damp=F
 DIIS: error= 9.83D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77752700925     IErMin=11 ErrMin= 9.83D-07
 ErrMax= 9.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 5.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-04-0.408D-03-0.268D-02-0.576D-02 0.491D-02 0.783D-01
 Coeff-Com:  0.198D-01-0.632D-01-0.165D+00 0.684D-01 0.107D+01
 Coeff:      0.903D-04-0.408D-03-0.268D-02-0.576D-02 0.491D-02 0.783D-01
 Coeff:      0.198D-01-0.632D-01-0.165D+00 0.684D-01 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=1.79D-05 DE=-3.00D-08 OVMax= 4.35D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.77D-08    CP:  9.97D-01  1.09D+00  9.88D-01  1.10D+00  1.65D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.11D+00
 E= -2900.77752701013     Delta-E=       -0.000000000883 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77752701013     IErMin=12 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 3.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-04 0.171D-02-0.300D-02-0.127D-01-0.161D-01 0.248D-01
 Coeff-Com:  0.840D-01 0.763D-01-0.173D+00-0.136D+00 0.467D+00 0.687D+00
 Coeff:     -0.963D-04 0.171D-02-0.300D-02-0.127D-01-0.161D-01 0.248D-01
 Coeff:      0.840D-01 0.763D-01-0.173D+00-0.136D+00 0.467D+00 0.687D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=5.74D-06 DE=-8.83D-10 OVMax= 9.54D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  9.97D-01  1.09D+00  9.88D-01  1.10D+00  1.66D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.15D+00  1.15D+00
 E= -2900.77752701035     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77752701035     IErMin=13 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-04 0.229D-03 0.489D-03 0.619D-03-0.216D-02-0.199D-01
 Coeff-Com: -0.457D-03 0.228D-01 0.337D-01-0.271D-01-0.253D+00 0.330D-01
 Coeff-Com:  0.121D+01
 Coeff:     -0.310D-04 0.229D-03 0.489D-03 0.619D-03-0.216D-02-0.199D-01
 Coeff:     -0.457D-03 0.228D-01 0.337D-01-0.271D-01-0.253D+00 0.330D-01
 Coeff:      0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=2.90D-06 DE=-2.11D-10 OVMax= 1.10D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  9.97D-01  1.09D+00  9.87D-01  1.11D+00  1.66D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.16D+00  1.31D+00  1.60D+00
 E= -2900.77752701054     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77752701054     IErMin=14 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 8.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-04-0.160D-02 0.304D-02 0.125D-01 0.145D-01-0.265D-01
 Coeff-Com: -0.893D-01-0.608D-01 0.175D+00 0.127D+00-0.544D+00-0.665D+00
 Coeff-Com:  0.448D+00 0.161D+01
 Coeff:      0.838D-04-0.160D-02 0.304D-02 0.125D-01 0.145D-01-0.265D-01
 Coeff:     -0.893D-01-0.608D-01 0.175D+00 0.127D+00-0.544D+00-0.665D+00
 Coeff:      0.448D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=5.41D-06 DE=-1.96D-10 OVMax= 2.05D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  9.97D-01  1.09D+00  9.87D-01  1.11D+00  1.66D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.17D+00  1.60D+00  2.63D+00  2.66D+00
 E= -2900.77752701081     Delta-E=       -0.000000000270 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77752701081     IErMin=15 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 6.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-04-0.105D-02 0.111D-02 0.582D-02 0.987D-02 0.785D-02
 Coeff-Com: -0.451D-01-0.586D-01 0.558D-01 0.976D-01-0.213D-01-0.391D+00
 Coeff-Com: -0.997D+00 0.862D+00 0.147D+01
 Coeff:      0.732D-04-0.105D-02 0.111D-02 0.582D-02 0.987D-02 0.785D-02
 Coeff:     -0.451D-01-0.586D-01 0.558D-01 0.976D-01-0.213D-01-0.391D+00
 Coeff:     -0.997D+00 0.862D+00 0.147D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=1.02D-05 DE=-2.70D-10 OVMax= 2.67D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.08D-08    CP:  9.97D-01  1.09D+00  9.87D-01  1.11D+00  1.66D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.18D+00  1.93D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2900.77752701103     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77752701103     IErMin=16 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-05 0.315D-03-0.965D-03-0.357D-02-0.208D-02 0.139D-01
 Coeff-Com:  0.284D-01-0.303D-02-0.560D-01-0.184D-01 0.253D+00 0.140D+00
 Coeff-Com: -0.641D+00-0.378D+00 0.641D+00 0.103D+01
 Coeff:     -0.875D-05 0.315D-03-0.965D-03-0.357D-02-0.208D-02 0.139D-01
 Coeff:      0.284D-01-0.303D-02-0.560D-01-0.184D-01 0.253D+00 0.140D+00
 Coeff:     -0.641D+00-0.378D+00 0.641D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.40D-06 DE=-2.16D-10 OVMax= 1.39D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  9.97D-01  1.09D+00  9.87D-01  1.11D+00  1.67D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.19D+00  2.08D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.59D+00
 E= -2900.77752701109     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77752701109     IErMin=17 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.251D-03-0.461D-03-0.199D-02-0.203D-02 0.272D-02
 Coeff-Com:  0.161D-01 0.710D-02-0.255D-01-0.198D-01 0.850D-01 0.926D-01
 Coeff-Com: -0.711D-01-0.226D+00 0.130D-02 0.306D+00 0.836D+00
 Coeff:     -0.132D-04 0.251D-03-0.461D-03-0.199D-02-0.203D-02 0.272D-02
 Coeff:      0.161D-01 0.710D-02-0.255D-01-0.198D-01 0.850D-01 0.926D-01
 Coeff:     -0.711D-01-0.226D+00 0.130D-02 0.306D+00 0.836D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.67D-09 MaxDP=8.84D-07 DE=-6.46D-11 OVMax= 2.46D-06

 Error on total polarization charges =  0.01426
 SCF Done:  E(UBHandHLYP) =  -2900.77752701     A.U. after   17 cycles
            NFock= 17  Conv=0.67D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896602103181D+03 PE=-1.078685305024D+04 EE= 3.033077929173D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed May 12 23:30:45 2021, MaxMem=  4294967296 cpu:      5328.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85161869D+02


 **** Warning!!: The largest beta MO coefficient is  0.83556072D+02

 Leave Link  801 at Wed May 12 23:30:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 12 23:30:47 2021, MaxMem=  4294967296 cpu:        32.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 12 23:30:48 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 12 23:40:09 2021, MaxMem=  4294967296 cpu:      8919.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.71D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.00D+01 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.44D-01 1.76D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.05D-03 9.62D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.69D-05 7.69D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.56D-07 5.10D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.80D-09 6.25D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.51D-11 4.98D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.66D-13 3.72D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.05D-15 4.37D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.72D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 00:30:00 2021, MaxMem=  4294967296 cpu:     47324.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu May 13 00:30:27 2021, MaxMem=  4294967296 cpu:       370.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 00:30:27 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 00:37:27 2021, MaxMem=  4294967296 cpu:      6698.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.44910197D+00 3.54372173D+00 5.26108509D-01
 Polarizability= 1.96539817D+02-2.07791759D+00 1.73712145D+02
                 7.16188898D+00 6.76878000D+00 1.59506810D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008589    0.000048424    0.000057918
      2        6          -0.000036000    0.000021073    0.000022534
      3        6          -0.000003524   -0.000016503    0.000002995
      4        1           0.000033281    0.000027291   -0.000013319
      5        1           0.000004318   -0.000007870    0.000009322
      6        1           0.000047239    0.000014930    0.000019325
      7        7           0.000059436   -0.000036518   -0.000035850
      8        1          -0.000010005   -0.000011732   -0.000060023
      9        1          -0.000004022    0.000019749    0.000015956
     10        1          -0.000004962   -0.000002897   -0.000000758
     11        8          -0.000018253    0.000011135    0.000007921
     12        1          -0.000006952   -0.000049416    0.000012441
     13        8          -0.000027455    0.000009070   -0.000057060
     14        1          -0.000004592    0.000007652    0.000014795
     15        6           0.000010212   -0.000005809   -0.000010186
     16        8          -0.000006657    0.000015726   -0.000005061
     17        1           0.000010439   -0.000007095    0.000011457
     18        1          -0.000005878   -0.000004727    0.000004571
     19        1          -0.000010687   -0.000014839   -0.000002226
     20        6           0.000003903    0.000004716   -0.000003191
     21        1          -0.000003739   -0.000006902   -0.000001186
     22        7          -0.000004345    0.000005830    0.000016213
     23        6           0.000021540   -0.000009310   -0.000005730
     24        1          -0.000026294    0.000026961    0.000011344
     25        8          -0.000000394    0.000015195   -0.000003465
     26        1           0.000006198   -0.000008781    0.000002515
     27        8           0.000002123   -0.000007708   -0.000007658
     28        1           0.000013110    0.000015729    0.000005933
     29        1          -0.000000671    0.000006823   -0.000015161
     30        8           0.000014509   -0.000003842   -0.000024011
     31        1           0.000001210   -0.000014517    0.000019267
     32        1          -0.000018951    0.000000744   -0.000010046
     33       29          -0.000044780   -0.000053819   -0.000001440
     34       17           0.000019233    0.000011236    0.000021866
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000060023 RMS     0.000020852
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 00:37:28 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000149801 RMS     0.000035247
 Search for a local minimum.
 Step number   8 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35247D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.93D-06 DEPred=-7.29D-06 R= 8.14D-01
 TightC=F SS=  1.41D+00  RLast= 5.99D-02 DXNew= 2.1213D-01 1.7981D-01
 Trust test= 8.14D-01 RLast= 5.99D-02 DXMaxT set to 1.80D-01
 ITU=  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00025   0.00057   0.00081   0.00168   0.00198
     Eigenvalues ---    0.00216   0.00233   0.00251   0.00318   0.00326
     Eigenvalues ---    0.00420   0.00488   0.00683   0.00875   0.01038
     Eigenvalues ---    0.01122   0.01275   0.01342   0.01437   0.01503
     Eigenvalues ---    0.02080   0.02535   0.02797   0.03007   0.03488
     Eigenvalues ---    0.03602   0.03720   0.04452   0.04648   0.04676
     Eigenvalues ---    0.04722   0.04750   0.04829   0.04896   0.05035
     Eigenvalues ---    0.05384   0.05574   0.05687   0.05875   0.06021
     Eigenvalues ---    0.06614   0.06990   0.07352   0.08232   0.09031
     Eigenvalues ---    0.09842   0.10300   0.11836   0.12153   0.13078
     Eigenvalues ---    0.13222   0.13644   0.14565   0.14753   0.15083
     Eigenvalues ---    0.16131   0.16530   0.17150   0.17531   0.17699
     Eigenvalues ---    0.18419   0.19209   0.21587   0.24477   0.24915
     Eigenvalues ---    0.25160   0.27567   0.30581   0.30855   0.32561
     Eigenvalues ---    0.34391   0.35088   0.35703   0.35761   0.35886
     Eigenvalues ---    0.35917   0.36123   0.36557   0.36617   0.38050
     Eigenvalues ---    0.42674   0.44214   0.46014   0.47508   0.47582
     Eigenvalues ---    0.49808   0.52345   0.54720   0.55425   0.55574
     Eigenvalues ---    0.55920   0.57930   0.57948   0.83234   0.87150
     Eigenvalues ---    0.91912
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.62092480D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.17D-04 SmlDif=  1.00D-05
 RMS Error=  0.5161204479D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.12540   -0.85349    0.52302    0.22330   -0.01822
 Iteration  1 RMS(Cart)=  0.00897102 RMS(Int)=  0.00014394
 Iteration  2 RMS(Cart)=  0.00014064 RMS(Int)=  0.00000966
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000966
 ITry= 1 IFail=0 DXMaxC= 3.21D-02 DCOld= 1.00D+10 DXMaxT= 1.80D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85661   0.00002   0.00001  -0.00008  -0.00007   2.85654
    R2        2.45825  -0.00005  -0.00003   0.00007   0.00003   2.45828
    R3        2.29358   0.00005  -0.00001  -0.00007  -0.00008   2.29351
    R4        2.88649   0.00003  -0.00012   0.00012  -0.00001   2.88649
    R5        2.77193  -0.00001   0.00015  -0.00005   0.00010   2.77204
    R6        2.05195  -0.00006  -0.00008  -0.00011  -0.00019   2.05176
    R7        2.04964  -0.00001   0.00002  -0.00009  -0.00006   2.04957
    R8        2.04766   0.00001   0.00006  -0.00002   0.00005   2.04771
    R9        2.04728   0.00004  -0.00006   0.00015   0.00009   2.04737
   R10        1.92566   0.00000   0.00006  -0.00008  -0.00003   1.92563
   R11        1.90460   0.00000   0.00000  -0.00001  -0.00001   1.90459
   R12        3.83110   0.00000  -0.00028   0.00021  -0.00007   3.83103
   R13        3.61173  -0.00001   0.00038   0.00131   0.00168   3.61341
   R14        1.81019   0.00001  -0.00007   0.00002  -0.00005   1.81014
   R15        2.04802  -0.00001   0.00004   0.00007   0.00011   2.04812
   R16        2.04814   0.00000  -0.00001   0.00001   0.00001   2.04814
   R17        2.04754   0.00001  -0.00004   0.00017   0.00012   2.04766
   R18        2.88695   0.00001   0.00003   0.00004   0.00007   2.88702
   R19        2.28331   0.00000  -0.00007   0.00001  -0.00006   2.28325
   R20        3.78947   0.00001  -0.00270   0.00187  -0.00082   3.78865
   R21        1.90534  -0.00001  -0.00001  -0.00002  -0.00002   1.90532
   R22        2.86099   0.00001   0.00014  -0.00011   0.00004   2.86103
   R23        2.46938   0.00004   0.00009  -0.00008   0.00000   2.46939
   R24        1.92344  -0.00001  -0.00004  -0.00015  -0.00019   1.92325
   R25        3.62985  -0.00001   0.00279   0.00168   0.00447   3.63432
   R26        2.77786   0.00001  -0.00007   0.00006  -0.00001   2.77785
   R27        3.83643   0.00000   0.00036  -0.00009   0.00027   3.83670
   R28        2.05189  -0.00001   0.00005  -0.00002   0.00003   2.05192
   R29        1.80932   0.00002   0.00004  -0.00003   0.00001   1.80933
   R30        1.80996   0.00001   0.00002  -0.00001   0.00001   1.80996
   R31        1.79966  -0.00001  -0.00001   0.00002   0.00001   1.79967
   R32        1.80809   0.00001   0.00009  -0.00008   0.00001   1.80810
   R33        1.79992   0.00000   0.00001  -0.00003  -0.00002   1.79990
   R34        4.33316  -0.00002  -0.00082  -0.00002  -0.00084   4.33233
    A1        2.08670  -0.00011  -0.00004  -0.00023  -0.00027   2.08643
    A2        2.11627   0.00007   0.00023   0.00000   0.00023   2.11650
    A3        2.07967   0.00003  -0.00018   0.00023   0.00005   2.07972
    A4        1.91148  -0.00001   0.00074  -0.00036   0.00038   1.91186
    A5        1.87540  -0.00002  -0.00004  -0.00001  -0.00005   1.87536
    A6        1.89442   0.00001  -0.00041   0.00021  -0.00020   1.89422
    A7        1.94354   0.00011   0.00068   0.00013   0.00081   1.94435
    A8        1.91156  -0.00005  -0.00049  -0.00002  -0.00051   1.91105
    A9        1.92648  -0.00005  -0.00048   0.00004  -0.00044   1.92604
   A10        1.93412   0.00004   0.00025   0.00018   0.00043   1.93456
   A11        1.90293  -0.00001  -0.00013  -0.00004  -0.00017   1.90276
   A12        1.94148  -0.00002  -0.00017  -0.00014  -0.00031   1.94117
   A13        1.90140   0.00000   0.00009   0.00003   0.00012   1.90152
   A14        1.89823  -0.00001   0.00004   0.00011   0.00016   1.89839
   A15        1.88463  -0.00001  -0.00009  -0.00015  -0.00024   1.88439
   A16        1.91849  -0.00014  -0.00087  -0.00054  -0.00140   1.91709
   A17        1.92485   0.00005   0.00061  -0.00009   0.00051   1.92535
   A18        1.97840   0.00011   0.00050   0.00013   0.00065   1.97905
   A19        1.86888   0.00004   0.00064  -0.00003   0.00061   1.86949
   A20        1.86307  -0.00002  -0.00060  -0.00015  -0.00078   1.86230
   A21        1.90608  -0.00005  -0.00030   0.00067   0.00037   1.90645
   A22        1.98018  -0.00010  -0.00013  -0.00027  -0.00041   1.97977
   A23        1.90096   0.00000  -0.00015   0.00019   0.00003   1.90099
   A24        1.90227  -0.00001  -0.00014  -0.00021  -0.00035   1.90191
   A25        1.93372  -0.00001   0.00004  -0.00040  -0.00036   1.93336
   A26        1.88274  -0.00001   0.00009   0.00015   0.00024   1.88298
   A27        1.90371   0.00001  -0.00011   0.00000  -0.00011   1.90360
   A28        1.93937   0.00002   0.00027   0.00029   0.00056   1.93993
   A29        2.43343   0.00003   0.00121  -0.00097   0.00024   2.43367
   A30        2.12838  -0.00004  -0.00023   0.00019  -0.00002   2.12836
   A31        2.08551   0.00001   0.00008   0.00001   0.00008   2.08559
   A32        2.06878   0.00003   0.00014  -0.00019  -0.00007   2.06871
   A33        2.85782   0.00001  -0.00741  -0.00266  -0.01008   2.84775
   A34        1.86841   0.00000   0.00020   0.00012   0.00032   1.86873
   A35        1.91066   0.00002  -0.00001  -0.00003  -0.00005   1.91062
   A36        1.89589  -0.00003   0.00072  -0.00101  -0.00029   1.89559
   A37        1.90303  -0.00004  -0.00074   0.00009  -0.00065   1.90237
   A38        1.88632  -0.00001  -0.00051   0.00037  -0.00013   1.88618
   A39        1.99533   0.00006   0.00033   0.00045   0.00079   1.99612
   A40        1.91216   0.00001   0.00005  -0.00031  -0.00026   1.91190
   A41        1.94648   0.00001  -0.00026  -0.00011  -0.00037   1.94611
   A42        1.90747   0.00000   0.00013   0.00045   0.00058   1.90805
   A43        1.89280   0.00000  -0.00014   0.00043   0.00030   1.89311
   A44        1.88881  -0.00001   0.00041  -0.00016   0.00025   1.88905
   A45        1.91520  -0.00001  -0.00018  -0.00031  -0.00049   1.91471
   A46        1.97682   0.00005   0.00017  -0.00014   0.00003   1.97684
   A47        1.71724   0.00002  -0.00112  -0.00046  -0.00158   1.71566
   A48        2.24611  -0.00002  -0.00213   0.00042  -0.00170   2.24441
   A49        1.86232  -0.00001  -0.00023  -0.00007  -0.00025   1.86207
   A50        2.45715   0.00002   0.00287  -0.00128   0.00156   2.45871
   A51        1.65739  -0.00001  -0.00534   0.00469  -0.00061   1.65678
   A52        2.23269   0.00000  -0.00863   0.01016   0.00158   2.23427
   A53        1.85984   0.00002  -0.00206   0.00234   0.00032   1.86016
   A54        1.66136  -0.00003  -0.00058   0.00083   0.00026   1.66162
   A55        1.67028   0.00006   0.00119  -0.00121  -0.00002   1.67027
   A56        3.22774  -0.00008  -0.00908  -0.00191  -0.01097   3.21677
   A57        3.33164   0.00003   0.00061  -0.00038   0.00024   3.33188
   A58        2.90534  -0.00005  -0.00602  -0.00028  -0.00633   2.89901
   A59        3.12303   0.00000   0.00045  -0.00035   0.00008   3.12311
    D1       -1.31809   0.00004   0.00259  -0.00399  -0.00140  -1.31949
    D2        2.85157  -0.00007   0.00136  -0.00394  -0.00258   2.84899
    D3        0.76814  -0.00001   0.00218  -0.00411  -0.00192   0.76622
    D4        1.78766   0.00003   0.00289  -0.00387  -0.00098   1.78668
    D5       -0.32586  -0.00008   0.00166  -0.00382  -0.00216  -0.32802
    D6       -2.40929  -0.00002   0.00248  -0.00399  -0.00151  -2.41080
    D7       -0.08056   0.00000   0.00183  -0.00195  -0.00012  -0.08068
    D8        3.09612   0.00001   0.00153  -0.00207  -0.00053   3.09558
    D9       -1.07705   0.00000   0.00264   0.00206   0.00470  -1.07235
   D10        3.11347  -0.00002   0.00247   0.00193   0.00439   3.11786
   D11        1.03699   0.00000   0.00276   0.00223   0.00499   1.04198
   D12        0.99473   0.00004   0.00349   0.00190   0.00539   1.00012
   D13       -1.09794   0.00002   0.00331   0.00177   0.00509  -1.09285
   D14        3.10877   0.00004   0.00361   0.00207   0.00568   3.11445
   D15        3.13047   0.00002   0.00300   0.00203   0.00503   3.13550
   D16        1.03780   0.00000   0.00282   0.00190   0.00472   1.04252
   D17       -1.03867   0.00002   0.00311   0.00220   0.00532  -1.03336
   D18       -1.64366   0.00004  -0.00072   0.00022  -0.00049  -1.64415
   D19        2.58283   0.00005  -0.00134   0.00064  -0.00069   2.58214
   D20        0.43958  -0.00001  -0.00177  -0.00026  -0.00203   0.43755
   D21        2.54627   0.00000  -0.00200   0.00059  -0.00141   2.54486
   D22        0.48958   0.00000  -0.00262   0.00101  -0.00161   0.48797
   D23       -1.65367  -0.00006  -0.00305   0.00011  -0.00295  -1.65662
   D24        0.41915   0.00002  -0.00151   0.00050  -0.00100   0.41815
   D25       -1.63754   0.00002  -0.00212   0.00092  -0.00121  -1.63875
   D26        2.50239  -0.00004  -0.00255   0.00002  -0.00254   2.49985
   D27        1.85239   0.00000   0.00184  -0.00512  -0.00329   1.84910
   D28       -0.16717   0.00002   0.00620  -0.00478   0.00142  -0.16575
   D29       -2.24374  -0.00002   0.00180  -0.00612  -0.00432  -2.24806
   D30        2.01989   0.00000   0.00616  -0.00578   0.00039   2.02028
   D31       -0.23111  -0.00004   0.00397  -0.00480  -0.00083  -0.23194
   D32       -2.25067  -0.00002   0.00833  -0.00446   0.00388  -2.24678
   D33        2.26920   0.00015   0.00162   0.00379   0.00540   2.27461
   D34       -1.89926   0.00002   0.00042   0.00309   0.00352  -1.89574
   D35        0.11562   0.00004   0.00070   0.00332   0.00401   0.11963
   D36       -1.10224   0.00000   0.00026  -0.00193  -0.00167  -1.10391
   D37        0.99349   0.00001  -0.00003  -0.00167  -0.00170   0.99179
   D38        3.11415   0.00001  -0.00034  -0.00182  -0.00216   3.11199
   D39        3.08858   0.00000   0.00050  -0.00192  -0.00142   3.08716
   D40       -1.09888   0.00001   0.00020  -0.00165  -0.00145  -1.10033
   D41        1.02179   0.00000  -0.00010  -0.00181  -0.00191   1.01987
   D42        1.01522   0.00000   0.00030  -0.00228  -0.00198   1.01323
   D43        3.11094   0.00001   0.00000  -0.00201  -0.00201   3.10894
   D44       -1.05157   0.00000  -0.00031  -0.00217  -0.00247  -1.05405
   D45       -2.93679   0.00001  -0.00597   0.00395  -0.00202  -2.93881
   D46        0.16989   0.00002  -0.00653   0.00406  -0.00247   0.16742
   D47        2.80606   0.00002   0.00195   0.00030   0.00225   2.80831
   D48        1.78012   0.00000   0.00044  -0.00115  -0.00070   1.77942
   D49       -0.34809  -0.00002   0.00081  -0.00109  -0.00028  -0.34838
   D50       -2.42473   0.00000   0.00087  -0.00088  -0.00001  -2.42473
   D51       -1.32688  -0.00001   0.00100  -0.00126  -0.00026  -1.32714
   D52        2.82809  -0.00003   0.00137  -0.00121   0.00016   2.82825
   D53        0.75146  -0.00001   0.00143  -0.00099   0.00044   0.75190
   D54        3.09678  -0.00001  -0.00063   0.00044  -0.00020   3.09659
   D55       -0.07853  -0.00001  -0.00118   0.00055  -0.00063  -0.07917
   D56       -3.06750   0.00002  -0.02322  -0.00222  -0.02544  -3.09294
   D57        1.15029   0.00001  -0.02292  -0.00229  -0.02522   1.12507
   D58       -1.02820  -0.00003  -0.02253  -0.00315  -0.02568  -1.05389
   D59        1.06845  -0.00001   0.02644  -0.00480   0.02166   1.09011
   D60        3.08411   0.00001   0.01495   0.00736   0.02229   3.10640
   D61        0.50728   0.00001   0.00225  -0.00425  -0.00199   0.50528
   D62        2.61437   0.00002   0.00207  -0.00441  -0.00234   2.61203
   D63       -1.60890   0.00001   0.00238  -0.00453  -0.00215  -1.61105
   D64        2.54597   0.00000   0.00207  -0.00407  -0.00201   2.54397
   D65       -1.63012   0.00002   0.00188  -0.00424  -0.00236  -1.63248
   D66        0.42980   0.00000   0.00219  -0.00436  -0.00216   0.42764
   D67       -1.62401   0.00000   0.00109  -0.00322  -0.00213  -1.62614
   D68        0.48308   0.00001   0.00091  -0.00339  -0.00248   0.48060
   D69        2.54300  -0.00001   0.00122  -0.00350  -0.00228   2.54072
   D70       -0.45151   0.00005   0.00060   0.00672   0.00732  -0.44419
   D71       -2.47294   0.00006   0.00025   0.00692   0.00717  -2.46577
   D72        1.68784   0.00009   0.00135   0.00623   0.00758   1.69542
   D73        0.24683   0.00001  -0.00445   0.00240  -0.00205   0.24478
   D74        2.59864   0.00000  -0.00763   0.00258  -0.00504   2.59360
   D75        2.30425   0.00000  -0.01283   0.01444   0.00159   2.30584
         Item               Value     Threshold  Converged?
 Maximum Force            0.000150     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.032088     0.001800     NO 
 RMS     Displacement     0.008990     0.001200     NO 
 Predicted change in Energy=-2.849466D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 13 00:37:32 2021, MaxMem=  4294967296 cpu:        65.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.326810    1.137514   -0.138271
      2          6           0        2.849493   -0.148181    0.460706
      3          6           0        3.764441   -0.845172   -0.544390
      4          1           0        3.221279   -1.101569   -1.447478
      5          1           0        4.153110   -1.752781   -0.097877
      6          1           0        4.605888   -0.216617   -0.810264
      7          7           0        1.689303   -0.980998    0.795617
      8          1           0        3.412799    0.092724    1.357084
      9          1           0        1.427840   -0.834309    1.769515
     10          1           0        1.918262   -1.957217    0.693801
     11          8           0        3.110670    2.172517   -0.219435
     12          1           0        3.966214    2.035363    0.188948
     13          8           0        1.198818    1.213942   -0.579621
     14          1           0       -3.174557   -1.631316   -0.168260
     15          6           0       -3.680251   -0.724912   -0.480302
     16          8           0       -1.162298    0.358669    1.341793
     17          1           0       -1.793063   -0.398670   -2.058179
     18          1           0       -4.054293   -0.860478   -1.488471
     19          1           0       -4.530122   -0.554031    0.169816
     20          6           0       -2.252439    0.711826    0.958744
     21          1           0       -1.252691    1.102192   -1.726218
     22          7           0       -1.543995    0.222961   -1.304450
     23          6           0       -2.722089    0.464831   -0.459211
     24          1           0       -3.893710    1.567985    1.389881
     25          8           0       -3.072318    1.290194    1.795921
     26          1           0       -3.243879    1.352534   -0.803796
     27          8           0        0.624277   -0.288858    3.416643
     28          1           0       -0.140360    0.160684    3.055250
     29          1           0        0.981431    0.279225    4.092430
     30          8           0       -0.605396    2.894718   -1.984220
     31          1           0        0.265920    2.719227   -1.629979
     32          1           0       -0.476321    3.359221   -2.805662
     33         29           0        0.048274   -0.560324   -0.317921
     34         17           0       -0.374349   -2.738088   -0.896368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511616   0.000000
     3  C    2.482491   1.527463   0.000000
     4  H    2.743645   2.165257   1.084588   0.000000
     5  H    3.419183   2.141535   1.083601   1.764599   0.000000
     6  H    2.734857   2.169094   1.083422   1.762476   1.752799
     7  N    2.401387   1.466899   2.473917   2.719001   2.732092
     8  H    2.122980   1.085745   2.149164   3.054273   2.463912
     9  H    2.887192   2.050573   3.288461   3.692817   3.428971
    10  H    3.230575   2.047959   2.485586   2.648597   2.379726
    11  O    1.300867   2.432375   3.104749   3.498566   4.063180
    12  H    1.897590   2.467546   2.979258   3.615682   3.803582
    13  O    1.213672   2.379577   3.289926   3.194545   4.214424
    14  H    6.158926   6.235741   6.993511   6.543986   7.329012
    15  C    6.298444   6.622362   7.445939   6.979142   7.909761
    16  O    3.869246   4.138560   5.411070   5.397043   5.897833
    17  H    4.797839   5.287802   5.777263   5.100063   6.405730
    18  H    6.821546   7.208947   7.875540   7.279681   8.372062
    19  H    7.069212   7.396489   8.330344   7.937232   8.769674
    20  C    4.728020   5.197823   6.394255   6.248191   6.944191
    21  H    3.916076   4.813936   5.510041   4.995064   6.326536
    22  N    4.144818   4.749343   5.467915   4.947997   6.149503
    23  C    5.103615   5.680190   6.618038   6.225263   7.233031
    24  H    6.419924   7.019927   8.259056   8.111732   8.831321
    25  O    5.737159   6.238555   7.535125   7.473254   8.065543
    26  H    5.614423   6.401586   7.349406   6.945158   8.053370
    27  O    4.191726   3.702559   5.085263   5.573562   5.191106
    28  H    4.152072   3.970677   5.405241   5.759206   5.660163
    29  H    4.521674   4.106307   5.523542   6.133033   5.634471
    30  O    3.884988   5.212788   5.929196   5.558943   6.913821
    31  H    2.995710   4.389515   5.111076   4.833832   6.120167
    32  H    4.461895   5.833701   6.385479   5.951097   7.409204
    33  Cu   2.847219   2.936486   3.733942   3.411276   4.280193
    34  Cl   4.784482   4.352290   4.564713   3.988792   4.701734
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416080   0.000000
     8  H    2.493301   2.106790   0.000000
     9  H    4.139661   1.018998   2.229249   0.000000
    10  H    3.537688   1.007865   2.622183   1.630520   0.000000
    11  O    2.879708   3.604896   2.627210   3.978548   4.394376
    12  H    2.545392   3.827637   2.333379   4.144460   4.515493
    13  O    3.702408   2.636213   3.147962   3.125096   3.492199
    14  H    7.934032   5.000911   6.977983   5.056901   5.175535
    15  C    8.308269   5.525003   7.372644   5.582673   5.851533
    16  O    6.183387   3.197600   4.582846   2.883567   3.908078
    17  H    6.522040   4.539838   6.245517   5.021478   4.876104
    18  H    8.710525   6.182272   8.047561   6.377221   6.452640
    19  H    9.194622   6.265395   8.057164   6.175347   6.620056
    20  C    7.143391   4.292970   5.712870   4.073369   4.958702
    21  H    6.074633   4.399394   5.682655   4.812009   5.027068
    22  N    6.185347   4.039062   5.627658   4.404417   4.553395
    23  C    7.367961   4.808887   6.408919   4.886399   5.359907
    24  H    8.959275   6.166076   7.454028   5.850986   6.833051
    25  O    8.247274   5.369539   6.609331   4.976508   6.055264
    26  H    8.005069   5.686808   7.111111   5.764476   6.312286
    27  O    5.807339   2.912579   3.487584   1.912136   3.445531
    28  H    6.132815   3.123627   3.938696   2.258844   3.781516
    29  H    6.117104   3.599752   3.664485   2.614416   4.174925
    30  O    6.181914   5.292855   5.929703   5.668352   6.089493
    31  H    5.303436   4.647710   5.071875   5.053142   5.477163
    32  H    6.526644   6.041246   6.566865   6.491824   6.800352
    33  Cu   4.596996   2.027291   3.814727   2.517074   2.543962
    34  Cl   5.582830   3.195127   5.237751   3.738876   2.897320
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957885   0.000000
    13  O    2.168820   2.987292   0.000000
    14  H    7.346825   8.035095   5.233652   0.000000
    15  C    7.387811   8.156926   5.251126   1.083820   0.000000
    16  O    4.897523   5.517426   3.161991   3.207723   3.291544
    17  H    5.834259   6.644047   3.706481   2.645702   2.481453
    18  H    7.883286   8.690694   5.720524   1.763827   1.083832
    19  H    8.122024   8.882176   6.042196   1.764198   1.083575
    20  C    5.681959   6.404372   3.811805   2.758760   2.484697
    21  H    4.738661   5.636988   2.708702   3.686851   3.283849
    22  N    5.161776   5.989778   3.005070   2.718088   2.478159
    23  C    6.082331   6.900730   3.993641   2.164074   1.527747
    24  H    7.212259   7.964865   5.471574   3.630498   2.966568
    25  O    6.562735   7.258000   4.887905   3.521886   3.100230
    26  H    6.433828   7.310078   4.450508   3.051569   2.147289
    27  O    5.045947   5.195052   4.307973   5.393039   5.822825
    28  H    5.033908   5.347341   4.014354   4.775838   5.080870
    29  H    5.168210   5.218249   4.769592   6.251070   6.606773
    30  O    4.176743   5.134274   2.837798   5.512103   4.981789
    31  H    3.221976   4.179515   2.058989   5.735916   5.362473
    32  H    4.578574   5.518732   3.516187   6.256344   5.687936
    33  Cu   4.105653   4.727024   2.130788   3.399421   3.735687
    34  Cl   6.059508   6.542494   4.265410   3.097782   3.892939
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539948   0.000000
    18  H    4.226150   2.377182   0.000000
    19  H    3.680868   3.532647   1.752210   0.000000
    20  C    1.208243   3.247468   3.421649   2.722617   0.000000
    21  H    3.158114   1.629352   3.428932   4.132745   2.891523
    22  N    2.677071   1.008249   2.740310   3.419668   2.421348
    23  C    2.384917   2.040937   2.142566   2.168580   1.513993
    24  H    2.987535   4.491054   3.769367   2.529137   1.900700
    25  O    2.173050   4.398049   4.046837   2.858421   1.306743
    26  H    3.150286   2.597125   2.454174   2.497465   2.121323
    27  O    2.813565   5.985755   6.802640   6.097543   3.913838
    28  H    2.004867   5.402912   6.083342   5.301562   3.026545
    29  H    3.488251   6.781397   7.602887   6.816042   4.523831
    30  O    4.219483   3.501775   5.122709   5.651302   4.017313
    31  H    4.055054   3.760857   5.612356   6.079103   4.131982
    32  H    5.164810   4.051455   5.687067   6.371838   4.932956
    33  Cu   2.250485   2.538730   4.276837   4.604307   2.922588
    34  Cl   3.901299   2.972445   4.173487   4.814281   4.344027
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017740   0.000000
    23  C    2.042221   1.469977   0.000000
    24  H    4.111207   3.819642   2.451283   0.000000
    25  O    3.968860   3.617603   2.426830   0.957455   0.000000
    26  H    2.208702   2.101475   1.085827   2.298025   2.606118
    27  O    5.648633   5.220353   5.175757   5.288463   4.334162
    28  H    4.998615   4.580508   4.371415   4.340690   3.384979
    29  H    6.286910   5.958797   5.870941   5.721160   4.767483
    30  O    1.923201   2.912274   3.565163   4.894669   4.790581
    31  H    2.220414   3.100501   3.921886   5.267583   4.992270
    32  H    2.619567   3.637265   4.350494   5.699970   5.674032
    33  Cu   2.537670   2.030295   2.957333   4.794322   4.198909
    34  Cl   4.025902   3.209738   3.995207   6.012911   5.545675
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.955579   0.000000
    28  H    5.093582   0.957791   0.000000
    29  H    6.555782   0.952347   1.532387   0.000000
    30  O    3.276175   6.388785   5.752170   6.803271   0.000000
    31  H    3.856049   5.886034   5.353744   6.261911   0.956805
    32  H    3.961520   7.296361   6.685343   7.693835   0.952466
    33  Cu   3.838408   3.788462   3.454522   4.585501   3.891163
    34  Cl   4.997596   5.059451   4.906416   5.985852   5.741543
                   31         32         33         34
    31  H    0.000000
    32  H    1.530603   0.000000
    33  Cu   3.538972   4.671926   0.000000
    34  Cl   5.543502   6.390069   2.292568   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.333047    1.134304   -0.037746
      2          6           0        2.849597   -0.204495    0.437415
      3          6           0        3.760155   -0.808801   -0.629750
      4          1           0        3.214966   -0.976675   -1.552203
      5          1           0        4.144513   -1.756216   -0.270771
      6          1           0        4.604606   -0.162338   -0.836608
      7          7           0        1.685412   -1.059183    0.694265
      8          1           0        3.414844   -0.051516    1.351710
      9          1           0        1.425479   -1.003116    1.677956
     10          1           0        1.909273   -2.022700    0.501102
     11          8           0        3.122146    2.168396   -0.022536
     12          1           0        3.977299    1.989256    0.370104
     13          8           0        1.205111    1.257448   -0.468554
     14          1           0       -3.182488   -1.591773   -0.320136
     15          6           0       -3.683769   -0.657573   -0.545201
     16          8           0       -1.158838    0.237737    1.367235
     17          1           0       -1.796184   -0.194371   -2.087951
     18          1           0       -4.059303   -0.696151   -1.561162
     19          1           0       -4.532234   -0.544106    0.119153
     20          6           0       -2.247455    0.630733    1.020362
     21          1           0       -1.247848    1.266023   -1.617458
     22          7           0       -1.543329    0.352606   -1.279590
     23          6           0       -2.719493    0.520112   -0.413903
     24          1           0       -3.883965    1.450966    1.531940
     25          8           0       -3.063688    1.132201    1.909108
     26          1           0       -3.236992    1.438825   -0.673100
     27          8           0        0.626037   -0.610425    3.369981
     28          1           0       -0.136569   -0.125140    3.053289
     29          1           0        0.986639   -0.109998    4.095586
     30          8           0       -0.591563    3.071557   -1.707128
     31          1           0        0.279121    2.859245   -1.372005
     32          1           0       -0.460757    3.610360   -2.481578
     33         29           0        0.045681   -0.527718   -0.372851
     34         17           0       -0.388579   -2.639513   -1.152342
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4501560      0.2919131      0.2677366
 Leave Link  202 at Thu May 13 00:37:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.5226331511 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2610
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.74%
 GePol: Cavity surface area                          =    343.100 Ang**2
 GePol: Cavity volume                                =    358.968 Ang**3
 Leave Link  301 at Thu May 13 00:37:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.20D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 13 00:37:36 2021, MaxMem=  4294967296 cpu:        47.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 13 00:37:36 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999958    0.009026   -0.001231   -0.000902 Ang=   1.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39731805654    
 Leave Link  401 at Thu May 13 00:37:43 2021, MaxMem=  4294967296 cpu:        97.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20436300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2608.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.40D-15 for   2197    366.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2608.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.05D-07 for   2068   2035.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1145.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.48D-15 for   2589    793.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    369.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.89D-16 for   2610   2426.
 E= -2900.77731453343    
 DIIS: error= 2.88D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77731453343     IErMin= 1 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-04 BMatP= 5.94D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=1.65D-02              OVMax= 1.94D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  1.00D+00
 E= -2900.77752335174     Delta-E=       -0.000208818312 Rises=F Damp=F
 DIIS: error= 6.11D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77752335174     IErMin= 2 ErrMin= 6.11D-05
 ErrMax= 6.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 5.94D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff:     -0.121D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.24D-03 DE=-2.09D-04 OVMax= 5.63D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.00D+00  1.07D+00
 E= -2900.77753109624     Delta-E=       -0.000007744504 Rises=F Damp=F
 DIIS: error= 2.94D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77753109624     IErMin= 3 ErrMin= 2.94D-05
 ErrMax= 2.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-01 0.389D+00 0.665D+00
 Coeff:     -0.539D-01 0.389D+00 0.665D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=7.44D-04 DE=-7.74D-06 OVMax= 2.17D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.88D-06    CP:  1.00D+00  1.07D+00  1.02D+00
 E= -2900.77753182539     Delta-E=       -0.000000729142 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77753182539     IErMin= 4 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-07 BMatP= 4.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02-0.366D-01 0.305D+00 0.733D+00
 Coeff:     -0.124D-02-0.366D-01 0.305D+00 0.733D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=2.41D-04 DE=-7.29D-07 OVMax= 1.08D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.00D+00  1.07D+00  1.07D+00  8.04D-01
 E= -2900.77753203195     Delta-E=       -0.000000206567 Rises=F Damp=F
 DIIS: error= 7.76D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77753203195     IErMin= 5 ErrMin= 7.76D-06
 ErrMax= 7.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 9.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-02-0.434D-01 0.821D-01 0.306D+00 0.652D+00
 Coeff:      0.308D-02-0.434D-01 0.821D-01 0.306D+00 0.652D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=6.19D-05 DE=-2.07D-07 OVMax= 5.41D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  1.00D+00  1.07D+00  1.08D+00  8.22D-01  1.00D+00
 E= -2900.77753206052     Delta-E=       -0.000000028566 Rises=F Damp=F
 DIIS: error= 6.28D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77753206052     IErMin= 6 ErrMin= 6.28D-06
 ErrMax= 6.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 8.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.840D-02-0.294D-01-0.365D-01 0.200D+00 0.873D+00
 Coeff:      0.125D-02-0.840D-02-0.294D-01-0.365D-01 0.200D+00 0.873D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=2.18D-05 DE=-2.86D-08 OVMax= 6.69D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00  1.07D+00  1.09D+00  8.31D-01  1.10D+00
                    CP:  1.24D+00
 E= -2900.77753207693     Delta-E=       -0.000000016406 Rises=F Damp=F
 DIIS: error= 5.79D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77753207693     IErMin= 7 ErrMin= 5.79D-06
 ErrMax= 5.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-03 0.778D-02-0.247D-01-0.760D-01-0.916D-01 0.235D+00
 Coeff-Com:  0.950D+00
 Coeff:     -0.363D-03 0.778D-02-0.247D-01-0.760D-01-0.916D-01 0.235D+00
 Coeff:      0.950D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=1.97D-05 DE=-1.64D-08 OVMax= 6.97D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00  1.07D+00  1.08D+00  8.34D-01  1.17D+00
                    CP:  1.44D+00  1.37D+00
 E= -2900.77753208948     Delta-E=       -0.000000012550 Rises=F Damp=F
 DIIS: error= 4.95D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77753208948     IErMin= 8 ErrMin= 4.95D-06
 ErrMax= 4.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-09 BMatP= 7.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-03 0.667D-02 0.110D-01 0.480D-02-0.131D+00-0.446D+00
 Coeff-Com:  0.205D+00 0.135D+01
 Coeff:     -0.766D-03 0.667D-02 0.110D-01 0.480D-02-0.131D+00-0.446D+00
 Coeff:      0.205D+00 0.135D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.97D-07 MaxDP=3.17D-05 DE=-1.26D-08 OVMax= 1.07D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.07D+00  1.08D+00  8.36D-01  1.21D+00
                    CP:  1.64D+00  1.98D+00  1.98D+00
 E= -2900.77753210493     Delta-E=       -0.000000015457 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77753210493     IErMin= 9 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 5.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03-0.232D-02 0.251D-01 0.609D-01-0.110D-01-0.432D+00
 Coeff-Com: -0.610D+00 0.763D+00 0.121D+01
 Coeff:     -0.173D-03-0.232D-02 0.251D-01 0.609D-01-0.110D-01-0.432D+00
 Coeff:     -0.610D+00 0.763D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=3.72D-05 DE=-1.55D-08 OVMax= 1.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.07D+00  1.08D+00  8.42D-01  1.25D+00
                    CP:  1.77D+00  2.70D+00  3.00D+00  1.88D+00
 E= -2900.77753211820     Delta-E=       -0.000000013268 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77753211820     IErMin=10 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 3.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-03-0.114D-01 0.161D-01 0.674D-01 0.142D+00 0.161D-01
 Coeff-Com: -0.925D+00-0.658D+00 0.125D+01 0.110D+01
 Coeff:      0.768D-03-0.114D-01 0.161D-01 0.674D-01 0.142D+00 0.161D-01
 Coeff:     -0.925D+00-0.658D+00 0.125D+01 0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=5.36D-05 DE=-1.33D-08 OVMax= 1.79D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  1.00D+00  1.07D+00  1.08D+00  8.47D-01  1.29D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
 E= -2900.77753212697     Delta-E=       -0.000000008767 Rises=F Damp=F
 DIIS: error= 5.00D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77753212697     IErMin=11 ErrMin= 5.00D-07
 ErrMax= 5.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-03-0.198D-02-0.439D-03 0.430D-02 0.265D-01 0.667D-01
 Coeff-Com: -0.698D-01-0.245D+00 0.439D-01 0.187D+00 0.989D+00
 Coeff:      0.188D-03-0.198D-02-0.439D-03 0.430D-02 0.265D-01 0.667D-01
 Coeff:     -0.698D-01-0.245D+00 0.439D-01 0.187D+00 0.989D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.22D-05 DE=-8.77D-09 OVMax= 3.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.28D-08    CP:  1.00D+00  1.07D+00  1.08D+00  8.45D-01  1.30D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.22D+00
 E= -2900.77753212744     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77753212744     IErMin=12 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-04 0.117D-02-0.272D-02-0.932D-02-0.144D-01 0.197D-01
 Coeff-Com:  0.133D+00 0.227D-01-0.201D+00-0.120D+00 0.401D+00 0.770D+00
 Coeff:     -0.572D-04 0.117D-02-0.272D-02-0.932D-02-0.144D-01 0.197D-01
 Coeff:      0.133D+00 0.227D-01-0.201D+00-0.120D+00 0.401D+00 0.770D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=3.47D-06 DE=-4.77D-10 OVMax= 6.27D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.07D+00  1.08D+00  8.46D-01  1.30D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  1.20D+00
 E= -2900.77753212742     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.77753212744     IErMin=13 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 4.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-04 0.535D-03-0.699D-03-0.303D-02-0.677D-02-0.216D-02
 Coeff-Com:  0.445D-01 0.352D-01-0.661D-01-0.498D-01 0.956D-02 0.219D+00
 Coeff-Com:  0.819D+00
 Coeff:     -0.353D-04 0.535D-03-0.699D-03-0.303D-02-0.677D-02-0.216D-02
 Coeff:      0.445D-01 0.352D-01-0.661D-01-0.498D-01 0.956D-02 0.219D+00
 Coeff:      0.819D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.87D-09 MaxDP=8.45D-07 DE= 2.46D-11 OVMax= 2.84D-06

 Error on total polarization charges =  0.01428
 SCF Done:  E(UBHandHLYP) =  -2900.77753213     A.U. after   13 cycles
            NFock= 13  Conv=0.79D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601771992D+03 PE=-1.078709493831D+04 EE= 3.033193001039D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu May 13 00:42:05 2021, MaxMem=  4294967296 cpu:      4139.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85326983D+02


 **** Warning!!: The largest beta MO coefficient is  0.84479476D+02

 Leave Link  801 at Thu May 13 00:42:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 13 00:42:07 2021, MaxMem=  4294967296 cpu:        36.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 13 00:42:08 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 13 00:51:36 2021, MaxMem=  4294967296 cpu:      8950.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.97D+00 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-01 1.77D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.10D-03 9.81D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.77D-05 7.73D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.66D-07 5.08D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.91D-09 6.33D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.65D-11 5.06D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.75D-13 3.77D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.21D-15 4.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 01:40:49 2021, MaxMem=  4294967296 cpu:     46940.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Thu May 13 01:41:18 2021, MaxMem=  4294967296 cpu:       412.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 01:41:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 01:48:19 2021, MaxMem=  4294967296 cpu:      6704.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.44497080D+00 3.56590744D+00 4.63899281D-01
 Polarizability= 1.96461940D+02-1.92950646D+00 1.74046394D+02
                 7.20875187D+00 6.65993808D+00 1.59216016D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004981    0.000030937    0.000022772
      2        6          -0.000004937    0.000000067    0.000023752
      3        6          -0.000001163    0.000013864   -0.000008944
      4        1          -0.000032971    0.000010719   -0.000014481
      5        1          -0.000003358    0.000006895    0.000004537
      6        1          -0.000049229    0.000029735   -0.000027411
      7        7           0.000019017    0.000003679   -0.000021289
      8        1           0.000011176    0.000025675    0.000078830
      9        1           0.000001405   -0.000027808    0.000010212
     10        1           0.000002361    0.000013977    0.000007456
     11        8           0.000003764   -0.000028841   -0.000027149
     12        1           0.000029956   -0.000027232   -0.000025573
     13        8           0.000025005    0.000021924    0.000028532
     14        1          -0.000006649   -0.000001044   -0.000000627
     15        6          -0.000000367    0.000000776    0.000009081
     16        8          -0.000011898    0.000008573    0.000008456
     17        1           0.000001070   -0.000006305   -0.000000751
     18        1           0.000004612   -0.000001536   -0.000001151
     19        1           0.000005254   -0.000008631    0.000000218
     20        6           0.000006959   -0.000003895   -0.000002831
     21        1           0.000001477    0.000001178   -0.000001057
     22        7          -0.000001612    0.000000590    0.000008916
     23        6           0.000012954   -0.000014499   -0.000001459
     24        1          -0.000012218   -0.000000980    0.000002029
     25        8          -0.000012360   -0.000002884   -0.000000044
     26        1           0.000003677    0.000001447   -0.000003655
     27        8          -0.000006890   -0.000017662   -0.000014725
     28        1           0.000002492    0.000002735   -0.000001625
     29        1           0.000004654    0.000002030   -0.000003257
     30        8          -0.000023945    0.000009321   -0.000008482
     31        1          -0.000000391   -0.000001845   -0.000004048
     32        1          -0.000000326   -0.000004912    0.000000147
     33       29           0.000024646   -0.000036705   -0.000038715
     34       17           0.000002856    0.000000659    0.000002335
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000078830 RMS     0.000016865
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 01:48:19 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000145441 RMS     0.000031877
 Search for a local minimum.
 Step number   9 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31877D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.12D-06 DEPred=-2.85D-06 R= 1.80D+00
 TightC=F SS=  1.41D+00  RLast= 6.23D-02 DXNew= 3.0241D-01 1.8697D-01
 Trust test= 1.80D+00 RLast= 6.23D-02 DXMaxT set to 1.87D-01
 ITU=  1  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00030   0.00051   0.00091   0.00167   0.00197
     Eigenvalues ---    0.00224   0.00241   0.00246   0.00300   0.00307
     Eigenvalues ---    0.00412   0.00487   0.00700   0.00878   0.01013
     Eigenvalues ---    0.01098   0.01263   0.01375   0.01425   0.01503
     Eigenvalues ---    0.02091   0.02480   0.02775   0.02994   0.03424
     Eigenvalues ---    0.03624   0.03715   0.04449   0.04600   0.04659
     Eigenvalues ---    0.04723   0.04743   0.04824   0.04902   0.05037
     Eigenvalues ---    0.05372   0.05576   0.05702   0.05862   0.05974
     Eigenvalues ---    0.06547   0.06869   0.07333   0.08233   0.09036
     Eigenvalues ---    0.09826   0.10242   0.11750   0.11987   0.13038
     Eigenvalues ---    0.13203   0.13692   0.14438   0.14706   0.14940
     Eigenvalues ---    0.15913   0.16526   0.17130   0.17518   0.17633
     Eigenvalues ---    0.18384   0.19030   0.21591   0.24518   0.24827
     Eigenvalues ---    0.25126   0.27399   0.30574   0.30882   0.32675
     Eigenvalues ---    0.34375   0.35150   0.35698   0.35764   0.35887
     Eigenvalues ---    0.35892   0.36111   0.36565   0.36601   0.38070
     Eigenvalues ---    0.42604   0.44213   0.45976   0.47504   0.47590
     Eigenvalues ---    0.49838   0.52266   0.54707   0.55431   0.55569
     Eigenvalues ---    0.55921   0.57927   0.57951   0.83062   0.87177
     Eigenvalues ---    0.91645
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-5.42921119D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.16D-05 SmlDif=  1.00D-05
 RMS Error=  0.1482955179D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.58466    0.64858   -0.56245    0.28761    0.04161
 Iteration  1 RMS(Cart)=  0.00248571 RMS(Int)=  0.00000495
 Iteration  2 RMS(Cart)=  0.00000352 RMS(Int)=  0.00000430
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000430
 ITry= 1 IFail=0 DXMaxC= 1.27D-02 DCOld= 1.00D+10 DXMaxT= 1.87D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85654  -0.00003   0.00001  -0.00004  -0.00002   2.85652
    R2        2.45828  -0.00002  -0.00001   0.00001  -0.00001   2.45828
    R3        2.29351  -0.00003   0.00001  -0.00001   0.00000   2.29350
    R4        2.88649  -0.00005  -0.00002   0.00005   0.00003   2.88652
    R5        2.77204   0.00000  -0.00006  -0.00001  -0.00007   2.77196
    R6        2.05176   0.00008   0.00004   0.00009   0.00013   2.05189
    R7        2.04957   0.00003   0.00005  -0.00001   0.00004   2.04962
    R8        2.04771   0.00000   0.00000  -0.00002  -0.00002   2.04769
    R9        2.04737  -0.00002  -0.00004   0.00000  -0.00004   2.04733
   R10        1.92563  -0.00001   0.00006  -0.00003   0.00003   1.92566
   R11        1.90459  -0.00001   0.00000  -0.00001  -0.00001   1.90458
   R12        3.83103   0.00000  -0.00022   0.00016  -0.00006   3.83097
   R13        3.61341  -0.00001  -0.00086  -0.00003  -0.00089   3.61252
   R14        1.81014   0.00002   0.00001   0.00001   0.00002   1.81016
   R15        2.04812  -0.00001  -0.00004   0.00003  -0.00001   2.04811
   R16        2.04814   0.00000  -0.00001   0.00001   0.00000   2.04815
   R17        2.04766   0.00000  -0.00006   0.00004  -0.00002   2.04764
   R18        2.88702   0.00000  -0.00001  -0.00001  -0.00002   2.88700
   R19        2.28325   0.00001   0.00002  -0.00007  -0.00005   2.28320
   R20        3.78865   0.00001   0.00036  -0.00072  -0.00035   3.78830
   R21        1.90532   0.00000   0.00001   0.00000   0.00000   1.90532
   R22        2.86103   0.00000   0.00003  -0.00002   0.00001   2.86104
   R23        2.46939   0.00002   0.00003   0.00005   0.00008   2.46947
   R24        1.92325   0.00001   0.00008  -0.00007   0.00001   1.92326
   R25        3.63432   0.00000  -0.00129   0.00099  -0.00030   3.63402
   R26        2.77785   0.00000  -0.00003   0.00001  -0.00001   2.77785
   R27        3.83670   0.00001  -0.00013   0.00003  -0.00010   3.83660
   R28        2.05192   0.00000   0.00000   0.00001   0.00001   2.05193
   R29        1.80933   0.00001   0.00002  -0.00002   0.00000   1.80933
   R30        1.80996   0.00002   0.00000   0.00001   0.00001   1.80997
   R31        1.79967   0.00000  -0.00001   0.00001   0.00000   1.79968
   R32        1.80810   0.00000   0.00002  -0.00002   0.00000   1.80810
   R33        1.79990   0.00000   0.00001   0.00000   0.00001   1.79991
   R34        4.33233   0.00000   0.00003  -0.00011  -0.00008   4.33224
    A1        2.08643  -0.00009   0.00004  -0.00013  -0.00009   2.08634
    A2        2.11650   0.00007  -0.00010   0.00012   0.00003   2.11653
    A3        2.07972   0.00003   0.00004   0.00000   0.00005   2.07977
    A4        1.91186  -0.00008  -0.00023  -0.00028  -0.00051   1.91135
    A5        1.87536   0.00015   0.00003   0.00009   0.00012   1.87548
    A6        1.89422  -0.00005   0.00014  -0.00004   0.00011   1.89433
    A7        1.94435  -0.00011  -0.00013  -0.00018  -0.00031   1.94404
    A8        1.91105   0.00009   0.00009   0.00035   0.00044   1.91149
    A9        1.92604   0.00001   0.00011   0.00004   0.00015   1.92619
   A10        1.93456  -0.00004  -0.00012  -0.00017  -0.00029   1.93427
   A11        1.90276   0.00001   0.00007   0.00009   0.00016   1.90292
   A12        1.94117  -0.00002  -0.00003   0.00016   0.00013   1.94130
   A13        1.90152   0.00002   0.00004   0.00003   0.00007   1.90159
   A14        1.89839   0.00001  -0.00003  -0.00020  -0.00023   1.89816
   A15        1.88439   0.00003   0.00008   0.00009   0.00017   1.88457
   A16        1.91709   0.00004   0.00034   0.00011   0.00046   1.91755
   A17        1.92535  -0.00003  -0.00002  -0.00002  -0.00004   1.92531
   A18        1.97905   0.00001  -0.00022   0.00014  -0.00008   1.97896
   A19        1.86949   0.00000   0.00000  -0.00013  -0.00013   1.86936
   A20        1.86230   0.00001   0.00021  -0.00031  -0.00011   1.86219
   A21        1.90645  -0.00002  -0.00030   0.00020  -0.00010   1.90636
   A22        1.97977  -0.00002   0.00002  -0.00003  -0.00001   1.97976
   A23        1.90099   0.00000  -0.00007   0.00009   0.00003   1.90102
   A24        1.90191  -0.00001   0.00004  -0.00007  -0.00003   1.90189
   A25        1.93336   0.00001   0.00022  -0.00022   0.00000   1.93336
   A26        1.88298   0.00000  -0.00010   0.00010   0.00000   1.88298
   A27        1.90360  -0.00001   0.00003  -0.00005  -0.00003   1.90357
   A28        1.93993   0.00000  -0.00013   0.00015   0.00002   1.93996
   A29        2.43367   0.00004   0.00022   0.00119   0.00141   2.43508
   A30        2.12836  -0.00002  -0.00015   0.00024   0.00010   2.12845
   A31        2.08559   0.00002  -0.00001   0.00002   0.00001   2.08560
   A32        2.06871  -0.00001   0.00017  -0.00026  -0.00010   2.06861
   A33        2.84775   0.00007   0.00241  -0.00172   0.00069   2.84844
   A34        1.86873  -0.00001  -0.00007   0.00004  -0.00004   1.86869
   A35        1.91062   0.00000   0.00006  -0.00010  -0.00005   1.91057
   A36        1.89559  -0.00001   0.00022  -0.00054  -0.00033   1.89526
   A37        1.90237  -0.00001   0.00006  -0.00007  -0.00001   1.90237
   A38        1.88618   0.00002  -0.00005   0.00011   0.00006   1.88624
   A39        1.99612   0.00001  -0.00021   0.00054   0.00034   1.99646
   A40        1.91190  -0.00002   0.00015  -0.00013   0.00002   1.91193
   A41        1.94611   0.00000   0.00010  -0.00008   0.00002   1.94613
   A42        1.90805   0.00000  -0.00021   0.00014  -0.00006   1.90799
   A43        1.89311   0.00002  -0.00024   0.00042   0.00018   1.89329
   A44        1.88905   0.00001   0.00006  -0.00014  -0.00008   1.88898
   A45        1.91471  -0.00001   0.00013  -0.00022  -0.00009   1.91462
   A46        1.97684   0.00001   0.00014  -0.00008   0.00006   1.97690
   A47        1.71566   0.00003   0.00081   0.00021   0.00102   1.71668
   A48        2.24441  -0.00002   0.00006  -0.00127  -0.00120   2.24321
   A49        1.86207   0.00000   0.00007  -0.00010   0.00000   1.86206
   A50        2.45871   0.00001  -0.00048   0.00073   0.00024   2.45896
   A51        1.65678   0.00000  -0.00078   0.00065  -0.00011   1.65668
   A52        2.23427   0.00000  -0.00240   0.00110  -0.00128   2.23299
   A53        1.86016   0.00000  -0.00050   0.00039  -0.00009   1.86007
   A54        1.66162  -0.00002  -0.00047   0.00024  -0.00023   1.66139
   A55        1.67027  -0.00002   0.00037  -0.00046  -0.00010   1.67017
   A56        3.21677   0.00001   0.00167   0.00071   0.00239   3.21916
   A57        3.33188  -0.00004  -0.00010  -0.00022  -0.00032   3.33156
   A58        2.89901  -0.00004   0.00033  -0.00031   0.00002   2.89903
   A59        3.12311   0.00000   0.00048   0.00026   0.00074   3.12385
    D1       -1.31949   0.00002   0.00055   0.00114   0.00170  -1.31780
    D2        2.84899   0.00011   0.00083   0.00147   0.00230   2.85129
    D3        0.76622   0.00005   0.00061   0.00139   0.00200   0.76821
    D4        1.78668  -0.00001   0.00019   0.00096   0.00114   1.78782
    D5       -0.32802   0.00009   0.00047   0.00128   0.00175  -0.32627
    D6       -2.41080   0.00002   0.00024   0.00120   0.00144  -2.40935
    D7       -0.08068   0.00002   0.00066  -0.00006   0.00060  -0.08008
    D8        3.09558   0.00005   0.00102   0.00012   0.00114   3.09672
    D9       -1.07235  -0.00004  -0.00005  -0.00108  -0.00113  -1.07348
   D10        3.11786  -0.00004  -0.00006  -0.00107  -0.00113   3.11673
   D11        1.04198  -0.00007  -0.00019  -0.00134  -0.00153   1.04045
   D12        1.00012   0.00002  -0.00024  -0.00126  -0.00150   0.99862
   D13       -1.09285   0.00002  -0.00026  -0.00125  -0.00151  -1.09436
   D14        3.11445  -0.00001  -0.00039  -0.00151  -0.00190   3.11255
   D15        3.13550   0.00002  -0.00013  -0.00108  -0.00121   3.13429
   D16        1.04252   0.00002  -0.00015  -0.00107  -0.00122   1.04130
   D17       -1.03336  -0.00001  -0.00028  -0.00134  -0.00162  -1.03497
   D18       -1.64415  -0.00001   0.00085  -0.00095  -0.00010  -1.64425
   D19        2.58214  -0.00001   0.00066  -0.00084  -0.00018   2.58196
   D20        0.43755   0.00003   0.00121  -0.00118   0.00003   0.43759
   D21        2.54486   0.00006   0.00120  -0.00056   0.00064   2.54550
   D22        0.48797   0.00006   0.00100  -0.00045   0.00055   0.48852
   D23       -1.65662   0.00011   0.00156  -0.00079   0.00077  -1.65585
   D24        0.41815   0.00002   0.00110  -0.00092   0.00019   0.41833
   D25       -1.63875   0.00002   0.00090  -0.00081   0.00010  -1.63865
   D26        2.49985   0.00007   0.00146  -0.00114   0.00032   2.50017
   D27        1.84910   0.00002   0.00119  -0.00319  -0.00201   1.84709
   D28       -0.16575   0.00001   0.00010  -0.00265  -0.00254  -0.16829
   D29       -2.24806   0.00003   0.00177  -0.00289  -0.00113  -2.24918
   D30        2.02028   0.00001   0.00069  -0.00236  -0.00166   2.01862
   D31       -0.23194   0.00000   0.00103  -0.00317  -0.00215  -0.23409
   D32       -2.24678  -0.00001  -0.00005  -0.00264  -0.00268  -2.24947
   D33        2.27461  -0.00003  -0.00280   0.00439   0.00159   2.27620
   D34       -1.89574   0.00003  -0.00236   0.00440   0.00204  -1.89370
   D35        0.11963   0.00002  -0.00240   0.00418   0.00178   0.12141
   D36       -1.10391  -0.00001   0.00093  -0.00092   0.00001  -1.10391
   D37        0.99179   0.00001   0.00080  -0.00054   0.00026   0.99205
   D38        3.11199   0.00000   0.00089  -0.00077   0.00013   3.11212
   D39        3.08716   0.00000   0.00086  -0.00087  -0.00001   3.08715
   D40       -1.10033   0.00001   0.00073  -0.00048   0.00025  -1.10008
   D41        1.01987   0.00000   0.00082  -0.00071   0.00011   1.01998
   D42        1.01323  -0.00001   0.00105  -0.00106  -0.00001   1.01322
   D43        3.10894   0.00001   0.00091  -0.00067   0.00025   3.10918
   D44       -1.05405   0.00000   0.00101  -0.00090   0.00011  -1.05394
   D45       -2.93881   0.00003  -0.00135   0.00370   0.00235  -2.93646
   D46        0.16742   0.00001  -0.00130   0.00369   0.00239   0.16981
   D47        2.80831  -0.00002  -0.00063  -0.00113  -0.00176   2.80655
   D48        1.77942  -0.00001   0.00013   0.00053   0.00066   1.78007
   D49       -0.34838  -0.00001   0.00006   0.00044   0.00050  -0.34788
   D50       -2.42473  -0.00001   0.00000   0.00055   0.00055  -2.42418
   D51       -1.32714   0.00001   0.00007   0.00054   0.00061  -1.32653
   D52        2.82825   0.00000   0.00001   0.00045   0.00046   2.82871
   D53        0.75190   0.00000  -0.00005   0.00055   0.00050   0.75240
   D54        3.09659   0.00001  -0.00017   0.00024   0.00007   3.09665
   D55       -0.07917  -0.00001  -0.00013   0.00024   0.00012  -0.07905
   D56       -3.09294  -0.00001   0.00469  -0.00592  -0.00122  -3.09416
   D57        1.12507   0.00001   0.00463  -0.00578  -0.00114   1.12393
   D58       -1.05389  -0.00001   0.00488  -0.00648  -0.00160  -1.05548
   D59        1.09011   0.00001  -0.00337   0.00297  -0.00038   1.08973
   D60        3.10640   0.00000  -0.00579   0.00461  -0.00119   3.10520
   D61        0.50528   0.00000   0.00133  -0.00262  -0.00129   0.50400
   D62        2.61203  -0.00001   0.00142  -0.00255  -0.00112   2.61090
   D63       -1.61105   0.00000   0.00143  -0.00260  -0.00116  -1.61221
   D64        2.54397  -0.00002   0.00131  -0.00267  -0.00136   2.54260
   D65       -1.63248  -0.00003   0.00140  -0.00260  -0.00120  -1.63368
   D66        0.42764  -0.00002   0.00141  -0.00265  -0.00124   0.42640
   D67       -1.62614   0.00000   0.00115  -0.00221  -0.00106  -1.62720
   D68        0.48060  -0.00001   0.00124  -0.00214  -0.00090   0.47970
   D69        2.54072   0.00000   0.00125  -0.00219  -0.00094   2.53978
   D70       -0.44419   0.00000  -0.00136   0.00078  -0.00057  -0.44476
   D71       -2.46577   0.00001  -0.00136   0.00097  -0.00039  -2.46616
   D72        1.69542   0.00000  -0.00126   0.00062  -0.00065   1.69477
   D73        0.24478   0.00001   0.00037   0.00180   0.00216   0.24694
   D74        2.59360   0.00001   0.00095   0.00040   0.00135   2.59495
   D75        2.30584  -0.00001  -0.00319   0.00169  -0.00150   2.30433
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.012714     0.001800     NO 
 RMS     Displacement     0.002486     0.001200     NO 
 Predicted change in Energy=-1.112359D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 13 01:48:26 2021, MaxMem=  4294967296 cpu:       102.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.326755    1.138573   -0.137069
      2          6           0        2.850146   -0.147152    0.461194
      3          6           0        3.763995   -0.843374   -0.545459
      4          1           0        3.219194   -1.100324   -1.447427
      5          1           0        4.154469   -1.750550   -0.099660
      6          1           0        4.604146   -0.213965   -0.813321
      7          7           0        1.690530   -0.980550    0.796475
      8          1           0        3.414160    0.093555    1.357263
      9          1           0        1.429262   -0.834670    1.770565
     10          1           0        1.919831   -1.956617    0.694023
     11          8           0        3.111114    2.173006   -0.220597
     12          1           0        3.967758    2.035252    0.185297
     13          8           0        1.197916    1.215345   -0.576183
     14          1           0       -3.176021   -1.630325   -0.168019
     15          6           0       -3.680712   -0.723583   -0.480683
     16          8           0       -1.163207    0.359009    1.343226
     17          1           0       -1.791965   -0.399872   -2.056634
     18          1           0       -4.053999   -0.859025   -1.489150
     19          1           0       -4.530993   -0.551910    0.168671
     20          6           0       -2.252951    0.712314    0.959278
     21          1           0       -1.251668    1.101315   -1.726098
     22          7           0       -1.543158    0.222552   -1.303470
     23          6           0       -2.721613    0.465380   -0.459020
     24          1           0       -3.894488    1.568791    1.389089
     25          8           0       -3.073432    1.290929    1.795761
     26          1           0       -3.242485    1.353427   -0.804126
     27          8           0        0.622541   -0.293673    3.417071
     28          1           0       -0.141584    0.157167    3.056202
     29          1           0        0.979404    0.272497    4.094616
     30          8           0       -0.605072    2.893493   -1.987063
     31          1           0        0.265775    2.719199   -1.631081
     32          1           0       -0.474822    3.355061   -2.809977
     33         29           0        0.048818   -0.560126   -0.316097
     34         17           0       -0.374945   -2.738344   -0.891825
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511604   0.000000
     3  C    2.482047   1.527480   0.000000
     4  H    2.743383   2.165079   1.084610   0.000000
     5  H    3.418913   2.141658   1.083593   1.764655   0.000000
     6  H    2.733713   2.169186   1.083401   1.762332   1.752887
     7  N    2.401452   1.466860   2.473634   2.717768   2.732573
     8  H    2.123098   1.085814   2.149552   3.054447   2.464022
     9  H    2.887603   2.050865   3.288620   3.691870   3.429771
    10  H    3.230558   2.047892   2.485270   2.647148   2.380337
    11  O    1.300864   2.432298   3.103278   3.497354   4.061711
    12  H    1.897588   2.467399   2.976912   3.613581   3.801099
    13  O    1.213669   2.379583   3.289989   3.194833   4.214832
    14  H    6.160219   6.237820   6.994682   6.543437   7.331794
    15  C    6.298838   6.623557   7.445953   6.977481   7.911378
    16  O    3.870249   4.140191   5.412040   5.396558   5.899986
    17  H    4.797436   5.287014   5.774862   5.096418   6.404229
    18  H    6.821476   7.209565   7.874759   7.277314   8.372839
    19  H    7.069648   7.398015   8.330772   7.935864   8.771886
    20  C    4.728360   5.198882   6.394376   6.246780   6.945652
    21  H    3.915548   4.813294   5.507504   4.991341   6.324931
    22  N    4.144371   4.748878   5.465954   4.944767   6.148596
    23  C    5.103221   5.680360   6.616905   6.222666   7.233256
    24  H    6.420133   7.021078   8.259139   8.110146   8.832898
    25  O    5.737688   6.240026   7.535713   7.472182   8.067575
    26  H    5.613159   6.401009   7.347353   6.941760   8.052693
    27  O    4.193756   3.704174   5.086507   5.572849   5.192726
    28  H    4.153654   3.972043   5.406163   5.758367   5.661706
    29  H    4.524666   4.108228   5.525343   6.133151   5.636107
    30  O    3.885592   5.213253   5.927153   5.555789   6.912499
    31  H    2.996345   4.390052   5.109603   4.831684   6.119301
    32  H    4.461624   5.832793   6.381416   5.945819   7.405634
    33  Cu   2.847213   2.936353   3.733012   3.409253   4.280224
    34  Cl   4.785324   4.352717   4.565272   3.988689   4.703068
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415883   0.000000
     8  H    2.494408   2.106914   0.000000
     9  H    4.140245   1.019016   2.229852   0.000000
    10  H    3.537580   1.007861   2.622235   1.630450   0.000000
    11  O    2.877168   3.605192   2.627850   3.979883   4.394255
    12  H    2.541890   3.828102   2.334558   4.146503   4.515288
    13  O    3.701563   2.636060   3.147756   3.124630   3.492267
    14  H    7.934324   5.003576   6.980597   5.059625   5.178541
    15  C    8.307180   5.526970   7.374481   5.585006   5.853750
    16  O    6.183960   3.199557   4.585079   2.885894   3.910078
    17  H    6.518483   4.539293   6.245150   5.021236   4.875140
    18  H    8.708405   6.183725   8.048781   6.379067   6.454269
    19  H    9.193981   6.267792   8.059456   6.178241   6.622864
    20  C    7.142821   4.294570   5.714666   4.075542   4.960409
    21  H    6.070724   4.399325   5.682662   4.812700   5.026563
    22  N    6.182244   4.039054   5.627712   4.404849   4.553136
    23  C    7.365717   4.809780   6.409746   4.887837   5.360838
    24  H    8.958550   6.167880   7.456116   5.853586   6.835051
    25  O    8.247256   5.371547   6.611719   4.979263   6.057479
    26  H    8.001651   5.687179   7.111245   5.765590   6.312713
    27  O    5.809970   2.912031   3.490830   1.911664   3.444320
    28  H    6.134566   3.123685   3.941289   2.259240   3.781191
    29  H    6.120723   3.599105   3.667855   2.613313   4.173414
    30  O    6.178181   5.293966   5.931137   5.670757   6.089903
    31  H    5.300344   4.648774   5.073119   5.055184   5.477706
    32  H    6.520775   6.040925   6.567153   6.493132   6.798993
    33  Cu   4.595440   2.027262   3.814834   2.516975   2.543859
    34  Cl   5.583010   3.194743   5.237878   3.737306   2.896896
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957896   0.000000
    13  O    2.168844   2.987327   0.000000
    14  H    7.348208   8.037093   5.234096   0.000000
    15  C    7.388286   8.158050   5.250673   1.083814   0.000000
    16  O    4.899587   5.520633   3.161067   3.208229   3.291881
    17  H    5.833602   6.643078   3.706756   2.645089   2.481084
    18  H    7.882974   8.690753   5.720063   1.763842   1.083833
    19  H    8.122716   8.883831   6.041390   1.764168   1.083563
    20  C    5.683214   6.406749   3.810402   2.758770   2.484711
    21  H    4.738030   5.636318   2.708463   3.686814   3.283529
    22  N    5.161311   5.989365   3.004674   2.718207   2.478162
    23  C    6.082232   6.901255   3.992353   2.164059   1.527735
    24  H    7.213503   7.967535   5.469899   3.629755   2.965927
    25  O    6.564478   7.261265   4.886333   3.521460   3.099878
    26  H    6.432763   7.309681   4.448391   3.051529   2.147238
    27  O    5.050756   5.201801   4.307467   5.391529   5.821966
    28  H    5.037963   5.353129   4.013505   4.774782   5.080423
    29  H    5.174668   5.226887   4.770019   6.249667   6.606225
    30  O    4.177265   5.134831   2.838578   5.512135   4.981163
    31  H    3.222382   4.179915   2.059920   5.736277   5.361989
    32  H    4.578328   5.518159   3.516571   6.255437   5.686711
    33  Cu   4.105701   4.727099   2.130813   3.401006   3.736737
    34  Cl   6.060075   6.542666   4.266752   3.098004   3.893121
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539814   0.000000
    18  H    4.226422   2.376901   0.000000
    19  H    3.681215   3.532333   1.752202   0.000000
    20  C    1.208215   3.247336   3.421648   2.722646   0.000000
    21  H    3.159049   1.629335   3.428138   4.132466   2.892254
    22  N    2.677309   1.008252   2.740184   3.419671   2.421508
    23  C    2.384960   2.040901   2.142538   2.168578   1.513998
    24  H    2.987569   4.491018   3.768818   2.528228   1.900772
    25  O    2.173068   4.397944   4.046536   2.857965   1.306785
    26  H    3.150141   2.597468   2.454130   2.497378   2.121272
    27  O    2.813489   5.983524   6.801518   6.097352   3.914232
    28  H    2.004679   5.401402   6.082751   5.301655   3.027069
    29  H    3.488325   6.780150   7.602232   6.815950   4.524588
    30  O    4.222079   3.501400   5.120977   5.650739   4.019201
    31  H    4.056968   3.760850   5.611085   6.078507   4.132981
    32  H    5.167137   4.049927   5.684506   6.370973   4.934890
    33  Cu   2.251037   2.538431   4.277675   4.605404   2.922983
    34  Cl   3.900052   2.972066   4.174216   4.814341   4.342871
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017745   0.000000
    23  C    2.042214   1.469973   0.000000
    24  H    4.111863   3.819815   2.451256   0.000000
    25  O    3.969668   3.617790   2.426797   0.957456   0.000000
    26  H    2.208380   2.101412   1.085833   2.298191   2.606127
    27  O    5.648968   5.219219   5.175288   5.290088   4.335876
    28  H    4.999410   4.579894   4.371308   4.342376   3.386718
    29  H    6.288508   5.958619   5.871144   5.723205   4.769425
    30  O    1.923042   2.912255   3.565164   4.896274   4.792783
    31  H    2.220183   3.100454   3.921469   5.268079   4.993346
    32  H    2.618713   3.636415   4.350325   5.702371   5.676816
    33  Cu   2.537666   2.030241   2.957597   4.794748   4.199380
    34  Cl   4.025870   3.209529   3.994749   6.011752   5.544365
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.955658   0.000000
    28  H    5.093992   0.957794   0.000000
    29  H    6.556708   0.952348   1.532389   0.000000
    30  O    3.275224   6.392943   5.756459   6.809332   0.000000
    31  H    3.854488   5.889696   5.357291   6.267314   0.956805
    32  H    3.961052   7.300247   6.689517   7.700025   0.952470
    33  Cu   3.838298   3.786384   3.452994   4.584064   3.891938
    34  Cl   4.997306   5.053512   4.901567   5.980302   5.741959
                   31         32         33         34
    31  H    0.000000
    32  H    1.530556   0.000000
    33  Cu   3.539806   4.671437   0.000000
    34  Cl   5.544529   6.388965   2.292525   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.88D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.333252    1.135104   -0.029602
      2          6           0        2.850169   -0.206693    0.436579
      3          6           0        3.759831   -0.803509   -0.635578
      4          1           0        3.213228   -0.966160   -1.558156
      5          1           0        4.145748   -1.752725   -0.283114
      6          1           0        4.603148   -0.154840   -0.840035
      7          7           0        1.686351   -1.063410    0.688052
      8          1           0        3.415896   -0.059714    1.351643
      9          1           0        1.426348   -1.014301    1.672115
     10          1           0        1.910458   -2.025520    0.488290
     11          8           0        3.123004    2.168621   -0.010097
     12          1           0        3.979116    1.986532    0.379109
     13          8           0        1.204611    1.261250   -0.457677
     14          1           0       -3.184041   -1.588240   -0.331562
     15          6           0       -3.684109   -0.652174   -0.551484
     16          8           0       -1.160017    0.229557    1.368930
     17          1           0       -1.794481   -0.182319   -2.089119
     18          1           0       -4.058614   -0.684169   -1.568055
     19          1           0       -4.533146   -0.541877    0.112654
     20          6           0       -2.248080    0.625129    1.023351
     21          1           0       -1.246121    1.275474   -1.610708
     22          7           0       -1.542020    0.360383   -1.277756
     23          6           0       -2.718753    0.523674   -0.412045
     24          1           0       -3.884867    1.442845    1.538328
     25          8           0       -3.065080    1.121459    1.914337
     26          1           0       -3.235116    1.444466   -0.666100
     27          8           0        0.623319   -0.636460    3.365289
     28          1           0       -0.138604   -0.147839    3.052090
     29          1           0        0.983500   -0.142730    4.095676
     30          8           0       -0.590230    3.081385   -1.691850
     31          1           0        0.279867    2.867857   -1.355974
     32          1           0       -0.457969    3.622236   -2.464628
     33         29           0        0.046313   -0.525342   -0.375222
     34         17           0       -0.389204   -2.632855   -1.165405
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4501843      0.2918861      0.2677080
 Leave Link  202 at Thu May 13 01:48:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.4961648804 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2603
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    343.088 Ang**2
 GePol: Cavity volume                                =    358.978 Ang**3
 Leave Link  301 at Thu May 13 01:48:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.23D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   530   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 13 01:48:29 2021, MaxMem=  4294967296 cpu:        28.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 13 01:48:29 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002996    0.000161    0.000075 Ang=  -0.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Thu May 13 01:48:30 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20326827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2595.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.24D-15 for   1994     70.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2595.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.61D-12 for   2143   2119.
 E= -2900.77751754798    
 DIIS: error= 8.86D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77751754798     IErMin= 1 ErrMin= 8.86D-05
 ErrMax= 8.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 4.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=7.53D-05 MaxDP=1.31D-02              OVMax= 6.14D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.61D-05    CP:  9.98D-01
 E= -2900.77753240206     Delta-E=       -0.000014854087 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77753240206     IErMin= 2 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 4.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=2.73D-03 DE=-1.49D-05 OVMax= 1.69D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  9.98D-01  1.09D+00
 E= -2900.77753290958     Delta-E=       -0.000000507514 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77753290958     IErMin= 3 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-01 0.538D+00 0.535D+00
 Coeff:     -0.727D-01 0.538D+00 0.535D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=5.02D-04 DE=-5.08D-07 OVMax= 9.16D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.98D-01  1.08D+00  8.16D-01
 E= -2900.77753303409     Delta-E=       -0.000000124517 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77753303409     IErMin= 4 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 7.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-03-0.408D-01 0.159D+00 0.883D+00
 Coeff:     -0.465D-03-0.408D-01 0.159D+00 0.883D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.28D-07 MaxDP=3.99D-05 DE=-1.25D-07 OVMax= 2.82D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  9.98D-01  1.08D+00  8.41D-01  1.08D+00
 E= -2900.77753304713     Delta-E=       -0.000000013036 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77753304713     IErMin= 5 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 4.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-02-0.652D-01 0.478D-01 0.493D+00 0.519D+00
 Coeff:      0.534D-02-0.652D-01 0.478D-01 0.493D+00 0.519D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=2.17D-05 DE=-1.30D-08 OVMax= 1.72D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  9.98D-01  1.08D+00  8.58D-01  1.08D+00  9.03D-01
 E= -2900.77753305097     Delta-E=       -0.000000003837 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77753305097     IErMin= 6 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 1.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-02-0.163D-01-0.856D-02 0.241D-01 0.177D+00 0.822D+00
 Coeff:      0.189D-02-0.163D-01-0.856D-02 0.241D-01 0.177D+00 0.822D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.59D-05 DE=-3.84D-09 OVMax= 2.28D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  9.98D-01  1.08D+00  8.60D-01  1.10D+00  1.02D+00
                    CP:  1.21D+00
 E= -2900.77753305393     Delta-E=       -0.000000002958 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77753305393     IErMin= 7 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02 0.167D-01-0.229D-01-0.180D+00-0.103D+00 0.451D+00
 Coeff-Com:  0.839D+00
 Coeff:     -0.106D-02 0.167D-01-0.229D-01-0.180D+00-0.103D+00 0.451D+00
 Coeff:      0.839D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=2.28D-05 DE=-2.96D-09 OVMax= 2.80D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.06D-08    CP:  9.98D-01  1.08D+00  8.55D-01  1.10D+00  1.13D+00
                    CP:  1.58D+00  1.64D+00
 E= -2900.77753305698     Delta-E=       -0.000000003053 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77753305698     IErMin= 8 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-02 0.208D-01 0.648D-02-0.538D-01-0.192D+00-0.784D+00
 Coeff-Com:  0.104D+00 0.190D+01
 Coeff:     -0.219D-02 0.208D-01 0.648D-02-0.538D-01-0.192D+00-0.784D+00
 Coeff:      0.104D+00 0.190D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=3.67D-05 DE=-3.05D-09 OVMax= 6.62D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.27D-08    CP:  9.98D-01  1.08D+00  8.43D-01  1.11D+00  1.36D+00
                    CP:  2.23D+00  3.00D+00  2.56D+00
 E= -2900.77753306270     Delta-E=       -0.000000005717 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77753306270     IErMin= 9 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-03-0.117D-01 0.254D-01 0.171D+00 0.564D-01-0.684D+00
 Coeff-Com: -0.876D+00 0.518D+00 0.180D+01
 Coeff:      0.471D-03-0.117D-01 0.254D-01 0.171D+00 0.564D-01-0.684D+00
 Coeff:     -0.876D+00 0.518D+00 0.180D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=3.16D-05 DE=-5.72D-09 OVMax= 9.50D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  9.98D-01  1.08D+00  8.37D-01  1.10D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77753306699     Delta-E=       -0.000000004298 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77753306699     IErMin=10 ErrMin= 3.80D-07
 ErrMax= 3.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 6.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-03-0.126D-01 0.860D-02 0.933D-01 0.859D-01-0.243D-01
 Coeff-Com: -0.433D+00-0.402D+00 0.782D+00 0.901D+00
 Coeff:      0.965D-03-0.126D-01 0.860D-02 0.933D-01 0.859D-01-0.243D-01
 Coeff:     -0.433D+00-0.402D+00 0.782D+00 0.901D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=1.54D-05 DE=-4.30D-09 OVMax= 3.54D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.21D-08    CP:  9.98D-01  1.08D+00  8.33D-01  1.10D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2900.77753306738     Delta-E=       -0.000000000386 Rises=F Damp=F
 DIIS: error= 9.08D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77753306738     IErMin=11 ErrMin= 9.08D-08
 ErrMax= 9.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-12 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.148D-02-0.734D-03 0.251D-02 0.979D-02 0.633D-01
 Coeff-Com: -0.101D-01-0.123D+00-0.155D-01 0.180D+00 0.895D+00
 Coeff:      0.151D-03-0.148D-02-0.734D-03 0.251D-02 0.979D-02 0.633D-01
 Coeff:     -0.101D-01-0.123D+00-0.155D-01 0.180D+00 0.895D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=3.32D-06 DE=-3.86D-10 OVMax= 3.70D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  9.98D-01  1.08D+00  8.33D-01  1.10D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.13D+00
 E= -2900.77753306740     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 7.73D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77753306740     IErMin=12 ErrMin= 7.73D-08
 ErrMax= 7.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 8.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.861D-04 0.133D-02-0.155D-02-0.128D-01-0.953D-02 0.293D-01
 Coeff-Com:  0.581D-01 0.146D-01-0.123D+00-0.677D-01 0.343D+00 0.768D+00
 Coeff:     -0.861D-04 0.133D-02-0.155D-02-0.128D-01-0.953D-02 0.293D-01
 Coeff:      0.581D-01 0.146D-01-0.123D+00-0.677D-01 0.343D+00 0.768D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.79D-09 MaxDP=1.45D-06 DE=-2.55D-11 OVMax= 7.99D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.11D-09    CP:  9.98D-01  1.08D+00  8.33D-01  1.10D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.16D+00  1.17D+00
 E= -2900.77753306740     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.77753306740     IErMin=13 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 3.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04 0.527D-03-0.421D-04-0.211D-02-0.378D-02-0.913D-02
 Coeff-Com:  0.622D-02 0.316D-01-0.110D-01-0.494D-01-0.170D+00 0.937D-01
 Coeff-Com:  0.111D+01
 Coeff:     -0.467D-04 0.527D-03-0.421D-04-0.211D-02-0.378D-02-0.913D-02
 Coeff:      0.622D-02 0.316D-01-0.110D-01-0.494D-01-0.170D+00 0.937D-01
 Coeff:      0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.41D-09 MaxDP=8.11D-07 DE= 3.64D-12 OVMax= 1.13D-06

 Error on total polarization charges =  0.01427
 SCF Done:  E(UBHandHLYP) =  -2900.77753307     A.U. after   13 cycles
            NFock= 13  Conv=0.44D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601757760D+03 PE=-1.078704270678D+04 EE= 3.033167251076D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu May 13 01:52:54 2021, MaxMem=  4294967296 cpu:      4164.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85047730D+02


 **** Warning!!: The largest beta MO coefficient is  0.84024358D+02

 Leave Link  801 at Thu May 13 01:52:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 13 01:52:59 2021, MaxMem=  4294967296 cpu:        67.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 13 01:52:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 13 02:02:29 2021, MaxMem=  4294967296 cpu:      8949.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.98D+00 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.46D-01 1.77D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.09D-03 9.77D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.78D-05 7.74D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.66D-07 5.07D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.90D-09 6.30D-06.
     41 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.64D-11 5.06D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.75D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.28D-15 4.49D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 9.87D-16 1.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   759 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 02:52:05 2021, MaxMem=  4294967296 cpu:     47162.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Thu May 13 02:52:37 2021, MaxMem=  4294967296 cpu:       417.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 02:52:37 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 02:59:43 2021, MaxMem=  4294967296 cpu:      6702.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.45226819D+00 3.56158617D+00 4.77856962D-01
 Polarizability= 1.96468469D+02-1.97310214D+00 1.73967086D+02
                 7.18475560D+00 6.70757865D+00 1.59280565D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006059    0.000038201    0.000014632
      2        6          -0.000011519    0.000001051    0.000014127
      3        6          -0.000006241   -0.000000814    0.000004552
      4        1          -0.000004190    0.000009845   -0.000009438
      5        1           0.000001820    0.000005051   -0.000000266
      6        1          -0.000001074    0.000011254   -0.000007359
      7        7           0.000018743   -0.000002056   -0.000015677
      8        1           0.000003945    0.000006030    0.000007551
      9        1           0.000001780   -0.000006080    0.000003773
     10        1           0.000008388    0.000007520    0.000003253
     11        8          -0.000005670   -0.000000757   -0.000006861
     12        1           0.000004244   -0.000013906    0.000004861
     13        8           0.000003274   -0.000005420   -0.000010257
     14        1          -0.000001358    0.000000662    0.000004060
     15        6           0.000010807   -0.000007396   -0.000004500
     16        8          -0.000001908    0.000001121    0.000006584
     17        1           0.000007667   -0.000004349    0.000002339
     18        1          -0.000003588   -0.000006017    0.000002953
     19        1           0.000001744   -0.000003834   -0.000005797
     20        6          -0.000009423   -0.000006994   -0.000009601
     21        1           0.000003868    0.000004751    0.000007307
     22        7           0.000003236    0.000001906    0.000000336
     23        6           0.000005682   -0.000013612    0.000003628
     24        1          -0.000009030    0.000007145   -0.000002264
     25        8          -0.000001349    0.000007264   -0.000003963
     26        1          -0.000004029   -0.000016400    0.000022405
     27        8           0.000001983   -0.000005454   -0.000008912
     28        1          -0.000001137    0.000005136    0.000001174
     29        1           0.000002689   -0.000001596   -0.000003336
     30        8          -0.000007601   -0.000006900   -0.000011371
     31        1          -0.000004466   -0.000001081   -0.000000396
     32        1          -0.000000270   -0.000001021    0.000000171
     33       29          -0.000007297   -0.000007079   -0.000006904
     34       17          -0.000005780    0.000003828    0.000003198
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038201 RMS     0.000007996
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 02:59:43 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000042712 RMS     0.000011266
 Search for a local minimum.
 Step number  10 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11266D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.40D-07 DEPred=-1.11D-06 R= 8.45D-01
 TightC=F SS=  1.41D+00  RLast= 1.17D-02 DXNew= 3.1445D-01 3.5115D-02
 Trust test= 8.45D-01 RLast= 1.17D-02 DXMaxT set to 1.87D-01
 ITU=  1  1  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00031   0.00054   0.00107   0.00170   0.00198
     Eigenvalues ---    0.00221   0.00240   0.00244   0.00303   0.00318
     Eigenvalues ---    0.00417   0.00485   0.00699   0.00882   0.01029
     Eigenvalues ---    0.01105   0.01272   0.01367   0.01430   0.01501
     Eigenvalues ---    0.02094   0.02513   0.02792   0.02998   0.03460
     Eigenvalues ---    0.03615   0.03710   0.04449   0.04635   0.04666
     Eigenvalues ---    0.04724   0.04743   0.04828   0.04899   0.05030
     Eigenvalues ---    0.05376   0.05581   0.05700   0.05871   0.05993
     Eigenvalues ---    0.06582   0.06930   0.07338   0.08245   0.09034
     Eigenvalues ---    0.09828   0.10273   0.11798   0.12028   0.13053
     Eigenvalues ---    0.13214   0.13659   0.14510   0.14668   0.14995
     Eigenvalues ---    0.15966   0.16540   0.17130   0.17538   0.17669
     Eigenvalues ---    0.18366   0.19138   0.21562   0.24493   0.24873
     Eigenvalues ---    0.25136   0.27471   0.30574   0.30873   0.32603
     Eigenvalues ---    0.34382   0.35120   0.35698   0.35762   0.35880
     Eigenvalues ---    0.35907   0.36095   0.36557   0.36613   0.38058
     Eigenvalues ---    0.42606   0.44203   0.45969   0.47502   0.47590
     Eigenvalues ---    0.49804   0.52312   0.54711   0.55429   0.55570
     Eigenvalues ---    0.55918   0.57927   0.57949   0.83131   0.87181
     Eigenvalues ---    0.91766
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-9.49777509D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -6.13D-06 SmlDif=  1.00D-05
 RMS Error=  0.9231186697D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.56866   -0.23821    0.00448   -0.30513   -0.02981
 Iteration  1 RMS(Cart)=  0.00718315 RMS(Int)=  0.00001075
 Iteration  2 RMS(Cart)=  0.00001999 RMS(Int)=  0.00000369
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000369
 ITry= 1 IFail=0 DXMaxC= 2.62D-02 DCOld= 1.00D+10 DXMaxT= 1.87D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85652   0.00000  -0.00007   0.00000  -0.00006   2.85645
    R2        2.45828  -0.00002  -0.00005   0.00000  -0.00005   2.45823
    R3        2.29350   0.00000  -0.00001   0.00000  -0.00002   2.29349
    R4        2.88652  -0.00001   0.00007   0.00000   0.00007   2.88659
    R5        2.77196   0.00000  -0.00009  -0.00001  -0.00010   2.77187
    R6        2.05189   0.00001  -0.00004   0.00002  -0.00003   2.05186
    R7        2.04962   0.00001   0.00004   0.00000   0.00004   2.04966
    R8        2.04769   0.00000   0.00001   0.00000   0.00001   2.04770
    R9        2.04733   0.00000   0.00006  -0.00001   0.00005   2.04738
   R10        1.92566  -0.00001   0.00001   0.00001   0.00002   1.92568
   R11        1.90458   0.00000  -0.00002   0.00000  -0.00002   1.90456
   R12        3.83097   0.00000  -0.00010   0.00000  -0.00010   3.83087
   R13        3.61252   0.00000  -0.00048  -0.00047  -0.00094   3.61158
   R14        1.81016   0.00001   0.00000   0.00001   0.00001   1.81017
   R15        2.04811   0.00000   0.00001   0.00000   0.00000   2.04811
   R16        2.04815   0.00000   0.00000   0.00000   0.00000   2.04815
   R17        2.04764   0.00000   0.00001   0.00002   0.00003   2.04767
   R18        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R19        2.28320   0.00001  -0.00009   0.00000  -0.00009   2.28311
   R20        3.78830   0.00000   0.00069   0.00009   0.00077   3.78907
   R21        1.90532   0.00000   0.00000   0.00000  -0.00001   1.90531
   R22        2.86104  -0.00001   0.00003  -0.00005  -0.00002   2.86102
   R23        2.46947   0.00001   0.00012  -0.00001   0.00011   2.46958
   R24        1.92326   0.00000  -0.00001   0.00000  -0.00001   1.92324
   R25        3.63402  -0.00001   0.00026   0.00023   0.00049   3.63451
   R26        2.77785   0.00001   0.00000  -0.00002  -0.00002   2.77783
   R27        3.83660  -0.00001  -0.00019  -0.00005  -0.00025   3.83635
   R28        2.05193  -0.00002  -0.00002  -0.00002  -0.00005   2.05188
   R29        1.80933   0.00001   0.00001   0.00000   0.00002   1.80935
   R30        1.80997   0.00001   0.00000   0.00000   0.00000   1.80997
   R31        1.79968   0.00000  -0.00001   0.00000  -0.00001   1.79967
   R32        1.80810   0.00000  -0.00001   0.00001   0.00000   1.80810
   R33        1.79991   0.00000   0.00001   0.00000   0.00001   1.79991
   R34        4.33224   0.00000  -0.00039  -0.00003  -0.00042   4.33183
    A1        2.08634  -0.00004  -0.00014  -0.00003  -0.00017   2.08617
    A2        2.11653   0.00002  -0.00011   0.00000  -0.00011   2.11642
    A3        2.07977   0.00002   0.00023   0.00003   0.00026   2.08003
    A4        1.91135  -0.00003  -0.00050  -0.00006  -0.00056   1.91078
    A5        1.87548   0.00004  -0.00001   0.00005   0.00004   1.87552
    A6        1.89433  -0.00001   0.00036  -0.00002   0.00034   1.89466
    A7        1.94404  -0.00001   0.00007  -0.00002   0.00005   1.94408
    A8        1.91149   0.00002   0.00003   0.00005   0.00008   1.91157
    A9        1.92619  -0.00001   0.00006   0.00000   0.00006   1.92625
   A10        1.93427  -0.00001   0.00003  -0.00002   0.00000   1.93427
   A11        1.90292   0.00000   0.00002   0.00003   0.00005   1.90297
   A12        1.94130   0.00000  -0.00008   0.00001  -0.00007   1.94123
   A13        1.90159   0.00000   0.00011   0.00001   0.00013   1.90172
   A14        1.89816   0.00000  -0.00005  -0.00007  -0.00012   1.89804
   A15        1.88457   0.00000  -0.00002   0.00003   0.00001   1.88458
   A16        1.91755  -0.00001  -0.00029   0.00001  -0.00028   1.91727
   A17        1.92531  -0.00001   0.00016  -0.00004   0.00013   1.92544
   A18        1.97896   0.00003   0.00028   0.00005   0.00031   1.97928
   A19        1.86936   0.00001   0.00023  -0.00002   0.00020   1.86956
   A20        1.86219  -0.00001  -0.00070  -0.00001  -0.00070   1.86149
   A21        1.90636  -0.00001   0.00030   0.00001   0.00031   1.90667
   A22        1.97976  -0.00003  -0.00047  -0.00003  -0.00049   1.97926
   A23        1.90102   0.00000   0.00004   0.00000   0.00004   1.90107
   A24        1.90189   0.00000  -0.00010  -0.00001  -0.00011   1.90177
   A25        1.93336   0.00000  -0.00007   0.00004  -0.00003   1.93333
   A26        1.88298   0.00000   0.00002   0.00001   0.00003   1.88301
   A27        1.90357   0.00001   0.00001   0.00000   0.00001   1.90358
   A28        1.93996   0.00000   0.00011  -0.00005   0.00006   1.94002
   A29        2.43508   0.00003   0.00212   0.00015   0.00228   2.43736
   A30        2.12845  -0.00001   0.00004   0.00002   0.00005   2.12850
   A31        2.08560   0.00002   0.00006   0.00006   0.00012   2.08571
   A32        2.06861   0.00000  -0.00010  -0.00008  -0.00017   2.06844
   A33        2.84844   0.00004  -0.00027  -0.00020  -0.00047   2.84797
   A34        1.86869  -0.00001  -0.00002   0.00003   0.00001   1.86870
   A35        1.91057   0.00000  -0.00004   0.00002  -0.00003   1.91054
   A36        1.89526  -0.00001  -0.00060  -0.00005  -0.00064   1.89462
   A37        1.90237   0.00001  -0.00005   0.00002  -0.00003   1.90234
   A38        1.88624   0.00000   0.00004   0.00002   0.00006   1.88630
   A39        1.99646   0.00001   0.00063  -0.00003   0.00059   1.99705
   A40        1.91193   0.00000  -0.00019  -0.00001  -0.00019   1.91173
   A41        1.94613   0.00000  -0.00006   0.00007   0.00001   1.94614
   A42        1.90799   0.00000   0.00007  -0.00001   0.00006   1.90804
   A43        1.89329   0.00001   0.00026   0.00000   0.00024   1.89353
   A44        1.88898  -0.00001   0.00008  -0.00006   0.00002   1.88900
   A45        1.91462   0.00000  -0.00016   0.00001  -0.00015   1.91447
   A46        1.97690   0.00001   0.00010  -0.00009   0.00002   1.97692
   A47        1.71668   0.00002   0.00203   0.00011   0.00216   1.71884
   A48        2.24321  -0.00001  -0.00037  -0.00028  -0.00067   2.24254
   A49        1.86206   0.00000   0.00008  -0.00002   0.00007   1.86213
   A50        2.45896   0.00000  -0.00072  -0.00017  -0.00088   2.45807
   A51        1.65668   0.00000  -0.00012  -0.00020  -0.00033   1.65635
   A52        2.23299   0.00000  -0.00086  -0.00015  -0.00102   2.23198
   A53        1.86007   0.00000  -0.00004  -0.00004  -0.00008   1.85999
   A54        1.66139   0.00001  -0.00035   0.00012  -0.00023   1.66116
   A55        1.67017  -0.00002  -0.00019  -0.00017  -0.00036   1.66981
   A56        3.21916  -0.00001  -0.00369  -0.00005  -0.00376   3.21540
   A57        3.33156  -0.00002  -0.00054  -0.00005  -0.00059   3.33097
   A58        2.89903  -0.00002  -0.00429   0.00012  -0.00415   2.89487
   A59        3.12385   0.00001   0.00108  -0.00008   0.00100   3.12485
    D1       -1.31780   0.00000  -0.00198   0.00018  -0.00180  -1.31960
    D2        2.85129   0.00001  -0.00176   0.00021  -0.00155   2.84974
    D3        0.76821   0.00000  -0.00203   0.00020  -0.00183   0.76638
    D4        1.78782  -0.00001  -0.00246   0.00010  -0.00236   1.78546
    D5       -0.32627   0.00000  -0.00224   0.00013  -0.00211  -0.32839
    D6       -2.40935  -0.00001  -0.00251   0.00011  -0.00239  -2.41174
    D7       -0.08008   0.00000  -0.00015  -0.00017  -0.00032  -0.08040
    D8        3.09672   0.00001   0.00032  -0.00009   0.00024   3.09696
    D9       -1.07348  -0.00001   0.00258  -0.00030   0.00228  -1.07119
   D10        3.11673  -0.00001   0.00241  -0.00032   0.00209   3.11882
   D11        1.04045  -0.00002   0.00248  -0.00039   0.00209   1.04254
   D12        0.99862   0.00002   0.00228  -0.00028   0.00200   1.00062
   D13       -1.09436   0.00001   0.00212  -0.00030   0.00181  -1.09255
   D14        3.11255   0.00001   0.00218  -0.00037   0.00181   3.11436
   D15        3.13429   0.00001   0.00243  -0.00027   0.00216   3.13645
   D16        1.04130   0.00000   0.00226  -0.00029   0.00197   1.04327
   D17       -1.03497   0.00000   0.00233  -0.00036   0.00197  -1.03300
   D18       -1.64425   0.00000   0.00043  -0.00026   0.00017  -1.64408
   D19        2.58196   0.00001   0.00023  -0.00022   0.00001   2.58196
   D20        0.43759   0.00000  -0.00048  -0.00024  -0.00072   0.43686
   D21        2.54550   0.00001   0.00101  -0.00021   0.00080   2.54630
   D22        0.48852   0.00002   0.00081  -0.00017   0.00065   0.48916
   D23       -1.65585   0.00001   0.00010  -0.00019  -0.00008  -1.65594
   D24        0.41833   0.00001   0.00088  -0.00026   0.00063   0.41896
   D25       -1.63865   0.00001   0.00068  -0.00021   0.00047  -1.63818
   D26        2.50017   0.00001  -0.00003  -0.00023  -0.00026   2.49991
   D27        1.84709   0.00001  -0.00541  -0.00035  -0.00575   1.84134
   D28       -0.16829   0.00001  -0.00623  -0.00034  -0.00656  -0.17485
   D29       -2.24918   0.00001  -0.00490  -0.00047  -0.00538  -2.25457
   D30        2.01862   0.00000  -0.00573  -0.00046  -0.00619   2.01243
   D31       -0.23409  -0.00001  -0.00386  -0.00045  -0.00431  -0.23840
   D32       -2.24947  -0.00001  -0.00468  -0.00044  -0.00512  -2.25458
   D33        2.27620   0.00002   0.00675  -0.00007   0.00669   2.28289
   D34       -1.89370   0.00002   0.00607  -0.00003   0.00604  -1.88766
   D35        0.12141   0.00002   0.00612  -0.00006   0.00606   0.12747
   D36       -1.10391   0.00000   0.00020  -0.00009   0.00011  -1.10379
   D37        0.99205   0.00001   0.00036  -0.00006   0.00030   0.99235
   D38        3.11212   0.00001   0.00017  -0.00001   0.00016   3.11228
   D39        3.08715  -0.00001   0.00019  -0.00012   0.00007   3.08722
   D40       -1.10008   0.00000   0.00035  -0.00009   0.00025  -1.09983
   D41        1.01998   0.00000   0.00016  -0.00004   0.00012   1.02010
   D42        1.01322   0.00000   0.00009  -0.00010  -0.00001   1.01322
   D43        3.10918   0.00000   0.00025  -0.00007   0.00018   3.10936
   D44       -1.05394   0.00000   0.00006  -0.00002   0.00004  -1.05390
   D45       -2.93646   0.00001   0.00194   0.00081   0.00275  -2.93371
   D46        0.16981   0.00001   0.00181   0.00083   0.00264   0.17245
   D47        2.80655   0.00000  -0.00119  -0.00038  -0.00156   2.80498
   D48        1.78007  -0.00001  -0.00139  -0.00050  -0.00190   1.77818
   D49       -0.34788  -0.00001  -0.00137  -0.00058  -0.00195  -0.34982
   D50       -2.42418  -0.00001  -0.00137  -0.00056  -0.00192  -2.42611
   D51       -1.32653  -0.00001  -0.00127  -0.00053  -0.00180  -1.32833
   D52        2.82871  -0.00001  -0.00124  -0.00060  -0.00185   2.82686
   D53        0.75240  -0.00001  -0.00124  -0.00058  -0.00182   0.75058
   D54        3.09665  -0.00001  -0.00029  -0.00016  -0.00046   3.09620
   D55       -0.07905  -0.00001  -0.00042  -0.00014  -0.00056  -0.07960
   D56       -3.09416   0.00000  -0.00465  -0.00068  -0.00533  -3.09949
   D57        1.12393   0.00000  -0.00456  -0.00073  -0.00529   1.11864
   D58       -1.05548  -0.00001  -0.00533  -0.00071  -0.00604  -1.06153
   D59        1.08973   0.00000  -0.00127   0.00055  -0.00072   1.08901
   D60        3.10520   0.00000  -0.00185   0.00025  -0.00160   3.10361
   D61        0.50400   0.00000  -0.00140   0.00023  -0.00117   0.50282
   D62        2.61090   0.00000  -0.00151   0.00026  -0.00125   2.60966
   D63       -1.61221   0.00000  -0.00135   0.00019  -0.00116  -1.61337
   D64        2.54260  -0.00001  -0.00147   0.00028  -0.00119   2.54142
   D65       -1.63368   0.00000  -0.00158   0.00032  -0.00126  -1.63494
   D66        0.42640  -0.00001  -0.00142   0.00025  -0.00117   0.42523
   D67       -1.62720   0.00000  -0.00103   0.00030  -0.00073  -1.62793
   D68        0.47970   0.00000  -0.00114   0.00033  -0.00080   0.47890
   D69        2.53978   0.00000  -0.00098   0.00026  -0.00071   2.53906
   D70       -0.44476   0.00000   0.00175   0.00031   0.00206  -0.44270
   D71       -2.46616   0.00002   0.00206   0.00029   0.00235  -2.46380
   D72        1.69477   0.00001   0.00168   0.00028   0.00195   1.69673
   D73        0.24694   0.00001   0.00243   0.00035   0.00278   0.24972
   D74        2.59495   0.00001   0.00318   0.00008   0.00327   2.59822
   D75        2.30433   0.00000  -0.00104  -0.00028  -0.00132   2.30301
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.026248     0.001800     NO 
 RMS     Displacement     0.007184     0.001200     NO 
 Predicted change in Energy=-5.493726D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 13 02:59:48 2021, MaxMem=  4294967296 cpu:        52.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.322641    1.139770   -0.130653
      2          6           0        2.849112   -0.147000    0.462555
      3          6           0        3.764767   -0.836287   -0.547280
      4          1           0        3.221118   -1.088650   -1.451263
      5          1           0        4.156088   -1.745486   -0.106361
      6          1           0        4.604306   -0.204187   -0.810791
      7          7           0        1.691604   -0.984774    0.793967
      8          1           0        3.412447    0.091171    1.359711
      9          1           0        1.429699   -0.843252    1.768539
     10          1           0        1.923385   -1.959833    0.687665
     11          8           0        3.103972    2.176942   -0.207951
     12          1           0        3.960091    2.039552    0.199186
     13          8           0        1.194497    1.214673   -0.571848
     14          1           0       -3.179616   -1.627480   -0.162128
     15          6           0       -3.682435   -0.720466   -0.477014
     16          8           0       -1.162494    0.359267    1.343371
     17          1           0       -1.793821   -0.405838   -2.054450
     18          1           0       -4.056548   -0.857777   -1.484925
     19          1           0       -4.531997   -0.545226    0.172358
     20          6           0       -2.250795    0.715774    0.958439
     21          1           0       -1.250887    1.095636   -1.729594
     22          7           0       -1.543341    0.218793   -1.303677
     23          6           0       -2.720648    0.466385   -0.459023
     24          1           0       -3.888812    1.580475    1.385517
     25          8           0       -3.069038    1.300221    1.793153
     26          1           0       -3.239660    1.354714   -0.806116
     27          8           0        0.623784   -0.300891    3.414414
     28          1           0       -0.138922    0.153670    3.055214
     29          1           0        0.983272    0.262226    4.093108
     30          8           0       -0.604329    2.887267   -1.996240
     31          1           0        0.264953    2.715024   -1.635463
     32          1           0       -0.470398    3.343993   -2.821267
     33         29           0        0.048546   -0.563684   -0.316267
     34         17           0       -0.377839   -2.741919   -0.889109
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511570   0.000000
     3  C    2.481554   1.527517   0.000000
     4  H    2.741739   2.165132   1.084632   0.000000
     5  H    3.418599   2.141730   1.083598   1.764756   0.000000
     6  H    2.734009   2.169190   1.083428   1.762297   1.752919
     7  N    2.401420   1.466808   2.473661   2.718688   2.731841
     8  H    2.123305   1.085800   2.149634   3.054532   2.464889
     9  H    2.887326   2.050633   3.288709   3.692767   3.429646
    10  H    3.230571   2.047928   2.485585   2.649167   2.379366
    11  O    1.300838   2.432126   3.103441   3.496233   4.062353
    12  H    1.897273   2.466708   2.977552   3.613269   3.802405
    13  O    1.213660   2.379473   3.288363   3.191530   4.213103
    14  H    6.159017   6.239199   6.999912   6.551458   7.336864
    15  C    6.296140   6.623651   7.448434   6.981674   7.913943
    16  O    3.863690   4.138252   5.411267   5.396527   5.900765
    17  H    4.799496   5.287641   5.775357   5.097027   6.402432
    18  H    6.820432   7.210133   7.877347   7.281405   8.374715
    19  H    7.065202   7.397538   8.333000   7.939915   8.775029
    20  C    4.720404   5.196088   6.392423   6.245354   6.945484
    21  H    3.915184   4.812448   5.503360   4.984717   6.319987
    22  N    4.143669   4.748370   5.464552   4.942798   6.146173
    23  C    5.098630   5.678712   6.615538   6.221515   7.232305
    24  H    6.408988   7.016811   8.255526   8.106951   8.832221
    25  O    5.726864   6.236139   7.532807   7.469873   8.067647
    26  H    5.607284   6.398266   7.343669   6.937427   8.049719
    27  O    4.186779   3.699897   5.084038   5.571492   5.192290
    28  H    4.145049   3.967446   5.403403   5.756871   5.661223
    29  H    4.517095   4.102406   5.520566   6.129672   5.633223
    30  O    3.886040   5.213319   5.920586   5.544273   6.906201
    31  H    2.996658   4.389845   5.103396   4.820869   6.113529
    32  H    4.460837   5.830065   6.370430   5.928956   7.394449
    33  Cu   2.847405   2.936555   3.733359   3.410134   4.279324
    34  Cl   4.789087   4.355894   4.572686   4.000225   4.707660
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415904   0.000000
     8  H    2.493761   2.106900   0.000000
     9  H    4.139985   1.019026   2.229703   0.000000
    10  H    3.537655   1.007851   2.622131   1.630573   0.000000
    11  O    2.878228   3.604868   2.627387   3.978854   4.394181
    12  H    2.543508   3.827055   2.333007   4.144432   4.514628
    13  O    3.700954   2.636311   3.148409   3.125346   3.492154
    14  H    7.939519   5.005593   6.980333   5.058485   5.183939
    15  C    8.309515   5.528611   7.373579   5.584935   5.858133
    16  O    6.181738   3.202213   4.582819   2.888994   3.915460
    17  H    6.520996   4.538374   6.245698   5.019727   4.873574
    18  H    8.711603   6.184717   8.048499   6.378412   6.457110
    19  H    9.195375   6.269992   8.057853   6.178870   6.628621
    20  C    7.139252   4.296676   5.711695   4.078341   4.965478
    21  H    6.067704   4.399400   5.683260   4.814744   5.025439
    22  N    6.181861   4.039003   5.627588   4.405157   4.553025
    23  C    7.363991   4.810801   6.408075   4.889024   5.363624
    24  H    8.952198   6.170208   7.451649   5.857278   6.841229
    25  O    8.241600   5.374317   6.607520   4.983344   6.064185
    26  H    7.997374   5.687779   7.108999   5.767392   6.314636
    27  O    5.805710   2.911130   3.485994   1.911167   3.446188
    28  H    6.129622   3.124118   3.935842   2.260521   3.784877
    29  H    6.113726   3.597371   3.660820   2.612470   4.173536
    30  O    6.171893   5.296155   5.934227   5.676936   6.089915
    31  H    5.294513   4.650373   5.075667   5.060157   5.477373
    32  H    6.510316   6.040065   6.567946   6.496900   6.795099
    33  Cu   4.596601   2.027208   3.814914   2.516378   2.544038
    34  Cl   5.591778   3.194196   5.239261   3.732990   2.897154
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957903   0.000000
    13  O    2.168980   2.987211   0.000000
    14  H    7.345692   8.034493   5.232453   0.000000
    15  C    7.383948   8.153720   5.247688   1.083815   0.000000
    16  O    4.890120   5.511207   3.155185   3.206629   3.290855
    17  H    5.836839   6.645775   3.708667   2.644564   2.480757
    18  H    7.881194   8.688915   5.718587   1.763872   1.083836
    19  H    8.115593   8.876788   6.036872   1.764112   1.083582
    20  C    5.671773   6.395621   3.802725   2.758480   2.484532
    21  H    4.738082   5.636086   2.708219   3.686774   3.283231
    22  N    5.160666   5.988449   3.003849   2.718318   2.478165
    23  C    6.075791   6.894952   3.987609   2.164039   1.527734
    24  H    7.196800   7.951315   5.459407   3.631685   2.967481
    25  O    6.548214   7.245412   4.876298   3.522326   3.100498
    26  H    6.424603   7.301784   4.442549   3.051525   2.147261
    27  O    5.041083   5.190983   4.302666   5.386775   5.819174
    28  H    5.025757   5.339977   4.007407   4.771750   5.079097
    29  H    5.163585   5.213729   4.765878   6.245611   6.604584
    30  O    4.177802   5.135411   2.839408   5.511715   4.979811
    31  H    3.222942   4.180461   2.060675   5.735251   5.359708
    32  H    4.579033   5.518509   3.516498   6.255111   5.686170
    33  Cu   4.105897   4.726808   2.130981   3.402418   3.737732
    34  Cl   6.064831   6.547097   4.269369   3.101682   3.895697
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539654   0.000000
    18  H    4.225636   2.376665   0.000000
    19  H    3.680072   3.532097   1.752235   0.000000
    20  C    1.208168   3.247205   3.421525   2.722485   0.000000
    21  H    3.161197   1.629335   3.427450   4.132255   2.893032
    22  N    2.677992   1.008248   2.740085   3.419718   2.421704
    23  C    2.384940   2.040874   2.142547   2.168637   1.513986
    24  H    2.987630   4.490857   3.769967   2.530622   1.900842
    25  O    2.173156   4.397825   4.046965   2.858828   1.306846
    26  H    3.150528   2.597754   2.454222   2.497463   2.121262
    27  O    2.813507   5.980327   6.798467   6.095302   3.915180
    28  H    2.005088   5.400038   6.081421   5.300794   3.028603
    29  H    3.489239   6.778719   7.600569   6.814870   4.526705
    30  O    4.225557   3.501831   5.119044   5.649018   4.019498
    31  H    4.057173   3.762164   5.609183   6.075210   4.129687
    32  H    5.170280   4.049776   5.683410   6.370589   4.935942
    33  Cu   2.252301   2.537817   4.278323   4.606569   2.923843
    34  Cl   3.900898   2.969899   4.175870   4.817593   4.344771
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017737   0.000000
    23  C    2.042181   1.469964   0.000000
    24  H    4.110673   3.819316   2.451149   0.000000
    25  O    3.969543   3.617678   2.426717   0.957464   0.000000
    26  H    2.207974   2.101281   1.085807   2.296873   2.605433
    27  O    5.650266   5.217939   5.174693   5.293343   4.339238
    28  H    5.001815   4.580017   4.371837   4.345726   3.390127
    29  H    6.292051   5.959106   5.872189   5.727655   4.773725
    30  O    1.923299   2.912412   3.564059   4.892016   4.790929
    31  H    2.220146   3.100190   3.918444   5.259970   4.987240
    32  H    2.618401   3.636092   4.350224   5.700226   5.676513
    33  Cu   2.537590   2.030111   2.958016   4.795443   4.200372
    34  Cl   4.024358   3.208749   3.995865   6.015309   5.547610
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.956518   0.000000
    28  H    5.095778   0.957795   0.000000
    29  H    6.559656   0.952343   1.532426   0.000000
    30  O    3.272626   6.399046   5.762494   6.818466   0.000000
    31  H    3.849749   5.892857   5.359674   6.272857   0.956806
    32  H    3.960666   7.305212   6.694853   7.708374   0.952473
    33  Cu   3.838294   3.783906   3.452046   4.582405   3.893279
    34  Cl   4.997930   5.047987   4.898897   5.974947   5.741495
                   31         32         33         34
    31  H    0.000000
    32  H    1.530514   0.000000
    33  Cu   3.540768   4.670574   0.000000
    34  Cl   5.545128   6.385932   2.292304   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.52D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.329352    1.137113   -0.028000
      2          6           0        2.850339   -0.204590    0.433789
      3          6           0        3.760513   -0.795128   -0.641458
      4          1           0        3.213851   -0.954175   -1.564655
      5          1           0        4.148000   -1.745390   -0.293549
      6          1           0        4.602784   -0.144206   -0.843192
      7          7           0        1.689178   -1.065326    0.683518
      8          1           0        3.416601   -0.059088    1.348741
      9          1           0        1.429864   -1.019592    1.667936
     10          1           0        1.915746   -2.026221    0.480760
     11          8           0        3.115851    2.172987   -0.004239
     12          1           0        3.972029    1.991794    0.385255
     13          8           0        1.200768    1.260833   -0.456909
     14          1           0       -3.187093   -1.586343   -0.319717
     15          6           0       -3.685848   -0.650171   -0.542158
     16          8           0       -1.156926    0.231824    1.370004
     17          1           0       -1.798657   -0.190382   -2.085292
     18          1           0       -4.062584   -0.685288   -1.557804
     19          1           0       -4.533258   -0.535832    0.123403
     20          6           0       -2.244114    0.630003    1.024832
     21          1           0       -1.247400    1.268913   -1.614863
     22          7           0       -1.543539    0.355697   -1.277037
     23          6           0       -2.717945    0.524334   -0.409208
     24          1           0       -3.876850    1.456280    1.539265
     25          8           0       -3.057750    1.133055    1.915215
     26          1           0       -3.233050    1.445178   -0.665508
     27          8           0        0.629888   -0.638700    3.361311
     28          1           0       -0.131157   -0.147096    3.050657
     29          1           0        0.993558   -0.147240    4.091495
     30          8           0       -0.592159    3.074927   -1.704591
     31          1           0        0.276913    2.863573   -1.364708
     32          1           0       -0.457459    3.610342   -2.480731
     33         29           0        0.046189   -0.528421   -0.375677
     34         17           0       -0.392469   -2.637200   -1.160078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4498735      0.2921687      0.2677833
 Leave Link  202 at Thu May 13 02:59:48 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.5766137457 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2609
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.78%
 GePol: Cavity surface area                          =    343.046 Ang**2
 GePol: Cavity volume                                =    358.967 Ang**3
 Leave Link  301 at Thu May 13 02:59:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.25D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   528   528   528   529   529 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 13 02:59:51 2021, MaxMem=  4294967296 cpu:        34.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 13 02:59:51 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000678   -0.000601   -0.000072 Ang=   0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39734266291    
 Leave Link  401 at Thu May 13 02:59:56 2021, MaxMem=  4294967296 cpu:        77.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20420643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2590.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   2262   1437.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2590.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.94D-11 for   2070   2033.
 E= -2900.77741411639    
 DIIS: error= 1.99D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77741411639     IErMin= 1 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.22D-02              OVMax= 1.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  9.99D-01
 E= -2900.77752849747     Delta-E=       -0.000114381088 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77752849747     IErMin= 2 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 3.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=2.28D-03 DE=-1.14D-04 OVMax= 5.45D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.99D-01  1.09D+00
 E= -2900.77753270194     Delta-E=       -0.000004204464 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77753270194     IErMin= 3 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 9.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-01 0.460D+00 0.602D+00
 Coeff:     -0.616D-01 0.460D+00 0.602D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=1.01D-03 DE=-4.20D-06 OVMax= 2.32D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  9.99D-01  1.09D+00  9.29D-01
 E= -2900.77753330414     Delta-E=       -0.000000602201 Rises=F Damp=F
 DIIS: error= 9.80D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77753330414     IErMin= 4 ErrMin= 9.80D-06
 ErrMax= 9.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-07 BMatP= 3.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02-0.352D-01 0.270D+00 0.767D+00
 Coeff:     -0.182D-02-0.352D-01 0.270D+00 0.767D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.33D-04 DE=-6.02D-07 OVMax= 1.08D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.99D-01  1.09D+00  1.00D+00  9.51D-01
 E= -2900.77753344394     Delta-E=       -0.000000139801 Rises=F Damp=F
 DIIS: error= 8.39D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77753344394     IErMin= 5 ErrMin= 8.39D-06
 ErrMax= 8.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 5.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-02-0.506D-01 0.808D-01 0.347D+00 0.619D+00
 Coeff:      0.355D-02-0.506D-01 0.808D-01 0.347D+00 0.619D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.75D-07 MaxDP=3.75D-05 DE=-1.40D-07 OVMax= 4.38D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.59D-07    CP:  9.99D-01  1.09D+00  1.01D+00  9.50D-01  1.03D+00
 E= -2900.77753346931     Delta-E=       -0.000000025367 Rises=F Damp=F
 DIIS: error= 6.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77753346931     IErMin= 6 ErrMin= 6.85D-06
 ErrMax= 6.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 7.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-02-0.142D-01-0.202D-01-0.111D-01 0.242D+00 0.802D+00
 Coeff:      0.177D-02-0.142D-01-0.202D-01-0.111D-01 0.242D+00 0.802D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=5.17D-05 DE=-2.54D-08 OVMax= 5.72D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  9.99D-01  1.09D+00  1.01D+00  9.76D-01  1.19D+00
                    CP:  1.26D+00
 E= -2900.77753348708     Delta-E=       -0.000000017775 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77753348708     IErMin= 7 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03 0.915D-02-0.357D-01-0.117D+00-0.754D-01 0.443D+00
 Coeff-Com:  0.776D+00
 Coeff:     -0.228D-03 0.915D-02-0.357D-01-0.117D+00-0.754D-01 0.443D+00
 Coeff:      0.776D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=4.85D-05 DE=-1.78D-08 OVMax= 5.96D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.99D-01  1.09D+00  1.01D+00  9.89D-01  1.33D+00
                    CP:  1.49D+00  1.27D+00
 E= -2900.77753350270     Delta-E=       -0.000000015617 Rises=F Damp=F
 DIIS: error= 5.52D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77753350270     IErMin= 8 ErrMin= 5.52D-06
 ErrMax= 5.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-02 0.129D-01 0.512D-02-0.232D-01-0.181D+00-0.459D+00
 Coeff-Com:  0.202D+00 0.144D+01
 Coeff:     -0.128D-02 0.129D-01 0.512D-02-0.232D-01-0.181D+00-0.459D+00
 Coeff:      0.202D+00 0.144D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=4.28D-05 DE=-1.56D-08 OVMax= 1.11D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.99D-01  1.09D+00  1.01D+00  1.00D+00  1.46D+00
                    CP:  1.77D+00  2.05D+00  2.12D+00
 E= -2900.77753352567     Delta-E=       -0.000000022975 Rises=F Damp=F
 DIIS: error= 4.13D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77753352567     IErMin= 9 ErrMin= 4.13D-06
 ErrMax= 4.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 7.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03-0.481D-02 0.378D-01 0.110D+00 0.584D-02-0.645D+00
 Coeff-Com: -0.687D+00 0.561D+00 0.162D+01
 Coeff:     -0.243D-03-0.481D-02 0.378D-01 0.110D+00 0.584D-02-0.645D+00
 Coeff:     -0.687D+00 0.561D+00 0.162D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=6.74D-05 DE=-2.30D-08 OVMax= 1.73D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  9.99D-01  1.09D+00  1.01D+00  1.02D+00  1.63D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2900.77753354924     Delta-E=       -0.000000023570 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77753354924     IErMin=10 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 4.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-03-0.142D-01 0.154D-01 0.798D-01 0.148D+00 0.482D-01
 Coeff-Com: -0.545D+00-0.823D+00 0.799D+00 0.129D+01
 Coeff:      0.982D-03-0.142D-01 0.154D-01 0.798D-01 0.148D+00 0.482D-01
 Coeff:     -0.545D+00-0.823D+00 0.799D+00 0.129D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.51D-07 MaxDP=6.25D-05 DE=-2.36D-08 OVMax= 1.61D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.75D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2900.77753355812     Delta-E=       -0.000000008878 Rises=F Damp=F
 DIIS: error= 4.20D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77753355812     IErMin=11 ErrMin= 4.20D-07
 ErrMax= 4.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.931D-03-0.208D-02-0.266D-02 0.982D-02 0.702D-01
 Coeff-Com:  0.142D-01-0.106D+00-0.116D+00 0.101D+00 0.103D+01
 Coeff:      0.127D-03-0.931D-03-0.208D-02-0.266D-02 0.982D-02 0.702D-01
 Coeff:      0.142D-01-0.106D+00-0.116D+00 0.101D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.17D-08 MaxDP=8.51D-06 DE=-8.88D-09 OVMax= 2.16D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.35D-08    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.77D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.11D+00
 E= -2900.77753355854     Delta-E=       -0.000000000418 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77753355854     IErMin=12 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-04 0.156D-02-0.293D-02-0.119D-01-0.159D-01 0.210D-01
 Coeff-Com:  0.816D-01 0.694D-01-0.159D+00-0.137D+00 0.455D+00 0.698D+00
 Coeff:     -0.798D-04 0.156D-02-0.293D-02-0.119D-01-0.159D-01 0.210D-01
 Coeff:      0.816D-01 0.694D-01-0.159D+00-0.137D+00 0.455D+00 0.698D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=2.97D-06 DE=-4.18D-10 OVMax= 3.88D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.78D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.15D+00  1.16D+00
 E= -2900.77753355853     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.77753355854     IErMin=13 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 4.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-04 0.445D-03-0.265D-04-0.135D-02-0.454D-02-0.111D-01
 Coeff-Com:  0.700D-02 0.353D-01 0.744D-05-0.418D-01-0.145D+00 0.962D-01
 Coeff-Com:  0.107D+01
 Coeff:     -0.393D-04 0.445D-03-0.265D-04-0.135D-02-0.454D-02-0.111D-01
 Coeff:      0.700D-02 0.353D-01 0.744D-05-0.418D-01-0.145D+00 0.962D-01
 Coeff:      0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.76D-06 DE= 1.09D-11 OVMax= 3.60D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.55D-09    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.78D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.16D+00  1.28D+00  1.51D+00
 E= -2900.77753355864     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77753355864     IErMin=14 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-04-0.135D-02 0.276D-02 0.109D-01 0.134D-01-0.209D-01
 Coeff-Com: -0.799D-01-0.524D-01 0.151D+00 0.119D+00-0.490D+00-0.647D+00
 Coeff-Com:  0.422D+00 0.157D+01
 Coeff:      0.629D-04-0.135D-02 0.276D-02 0.109D-01 0.134D-01-0.209D-01
 Coeff:     -0.799D-01-0.524D-01 0.151D+00 0.119D+00-0.490D+00-0.647D+00
 Coeff:      0.422D+00 0.157D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=2.75D-06 DE=-1.15D-10 OVMax= 7.40D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.50D-09    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.78D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.16D+00  1.51D+00  2.50D+00  2.63D+00
 E= -2900.77753355860     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2900.77753355864     IErMin=15 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-04-0.996D-03 0.108D-02 0.554D-02 0.104D-01 0.574D-02
 Coeff-Com: -0.361D-01-0.648D-01 0.572D-01 0.955D-01-0.246D-01-0.364D+00
 Coeff-Com: -0.960D+00 0.600D+00 0.167D+01
 Coeff:      0.657D-04-0.996D-03 0.108D-02 0.554D-02 0.104D-01 0.574D-02
 Coeff:     -0.361D-01-0.648D-01 0.572D-01 0.955D-01-0.246D-01-0.364D+00
 Coeff:     -0.960D+00 0.600D+00 0.167D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.50D-08 MaxDP=5.95D-06 DE= 4.37D-11 OVMax= 1.09D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.79D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.18D+00  1.81D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2900.77753355867     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77753355867     IErMin=16 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 9.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-06 0.208D-03-0.864D-03-0.290D-02-0.137D-02 0.121D-01
 Coeff-Com:  0.253D-01-0.845D-02-0.463D-01-0.129D-01 0.230D+00 0.142D+00
 Coeff-Com: -0.649D+00-0.492D+00 0.788D+00 0.102D+01
 Coeff:     -0.752D-06 0.208D-03-0.864D-03-0.290D-02-0.137D-02 0.121D-01
 Coeff:      0.253D-01-0.845D-02-0.463D-01-0.129D-01 0.230D+00 0.142D+00
 Coeff:     -0.649D+00-0.492D+00 0.788D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.63D-06 DE=-6.55D-11 OVMax= 6.17D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.33D-09    CP:  9.99D-01  1.09D+00  1.01D+00  1.04D+00  1.79D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.20D+00  1.96D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.64D+00
 E= -2900.77753355869     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77753355869     IErMin=17 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-13 BMatP= 3.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.248D-03-0.468D-03-0.197D-02-0.229D-02 0.222D-02
 Coeff-Com:  0.153D-01 0.853D-02-0.245D-01-0.212D-01 0.789D-01 0.105D+00
 Coeff-Com: -0.414D-01-0.259D+00-0.411D-01 0.322D+00 0.859D+00
 Coeff:     -0.121D-04 0.248D-03-0.468D-03-0.197D-02-0.229D-02 0.222D-02
 Coeff:      0.153D-01 0.853D-02-0.245D-01-0.212D-01 0.789D-01 0.105D+00
 Coeff:     -0.414D-01-0.259D+00-0.411D-01 0.322D+00 0.859D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.37D-09 MaxDP=5.58D-07 DE=-2.46D-11 OVMax= 1.43D-06

 Error on total polarization charges =  0.01428
 SCF Done:  E(UBHandHLYP) =  -2900.77753356     A.U. after   17 cycles
            NFock= 17  Conv=0.44D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601779426D+03 PE=-1.078720019592D+04 EE= 3.033244269189D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu May 13 03:05:31 2021, MaxMem=  4294967296 cpu:      5302.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86329296D+02


 **** Warning!!: The largest beta MO coefficient is  0.85679010D+02

 Leave Link  801 at Thu May 13 03:05:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 13 03:05:36 2021, MaxMem=  4294967296 cpu:        59.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 13 03:05:36 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 13 03:15:07 2021, MaxMem=  4294967296 cpu:      8944.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.97D+00 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-01 1.77D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.12D-03 9.83D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.83D-05 7.80D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.71D-07 5.06D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.95D-09 6.28D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.68D-11 5.08D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.84D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.52D-15 4.58D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 4.92D-16 1.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 04:04:59 2021, MaxMem=  4294967296 cpu:     47383.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu May 13 04:05:26 2021, MaxMem=  4294967296 cpu:       395.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 04:05:26 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 04:12:30 2021, MaxMem=  4294967296 cpu:      6705.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.46444144D+00 3.56294352D+00 4.69709258D-01
 Polarizability= 1.96400810D+02-1.95753629D+00 1.74062355D+02
                 7.20440184D+00 6.74564701D+00 1.59234976D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004386   -0.000001433   -0.000005866
      2        6           0.000004319    0.000004257   -0.000004075
      3        6           0.000002630    0.000003995   -0.000000335
      4        1           0.000014605    0.000003273    0.000007685
      5        1           0.000004813    0.000005979   -0.000001959
      6        1           0.000003316    0.000001196   -0.000000863
      7        7          -0.000003187    0.000003742    0.000003395
      8        1          -0.000000291    0.000003419   -0.000004550
      9        1           0.000001389    0.000004366   -0.000004010
     10        1           0.000002915    0.000000760   -0.000001989
     11        8          -0.000002046    0.000008140    0.000002881
     12        1          -0.000008081    0.000010927    0.000006823
     13        8          -0.000000559    0.000002970    0.000000666
     14        1           0.000003861   -0.000003345   -0.000001723
     15        6          -0.000001927   -0.000005720    0.000002372
     16        8          -0.000002378   -0.000002405    0.000001767
     17        1           0.000001481   -0.000001285   -0.000003219
     18        1           0.000002239   -0.000006276    0.000000673
     19        1           0.000009502   -0.000008240   -0.000005162
     20        6           0.000001833   -0.000005999    0.000003847
     21        1          -0.000001508    0.000000205    0.000000010
     22        7           0.000000696   -0.000000486    0.000001835
     23        6          -0.000001837    0.000000061   -0.000003555
     24        1          -0.000006209   -0.000006405    0.000009444
     25        8          -0.000004387   -0.000008395    0.000005423
     26        1          -0.000005494    0.000000531   -0.000009493
     27        8           0.000001329   -0.000002081    0.000000265
     28        1           0.000001076   -0.000003076    0.000000843
     29        1          -0.000002086   -0.000000212    0.000000565
     30        8          -0.000002703   -0.000005109    0.000002429
     31        1          -0.000003971    0.000002967    0.000000883
     32        1          -0.000004307    0.000001013    0.000002357
     33       29          -0.000002830    0.000007779   -0.000006821
     34       17           0.000002183   -0.000005112   -0.000000545
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014605 RMS     0.000004430
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 04:12:30 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019018 RMS     0.000006101
 Search for a local minimum.
 Step number  11 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61005D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.91D-07 DEPred=-5.49D-07 R= 8.94D-01
 Trust test= 8.94D-01 RLast= 2.45D-02 DXMaxT set to 1.87D-01
 ITU=  0  1  1  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00033   0.00056   0.00116   0.00171   0.00199
     Eigenvalues ---    0.00221   0.00240   0.00244   0.00299   0.00317
     Eigenvalues ---    0.00420   0.00491   0.00704   0.00880   0.01022
     Eigenvalues ---    0.01099   0.01270   0.01373   0.01432   0.01492
     Eigenvalues ---    0.02078   0.02531   0.02808   0.02994   0.03489
     Eigenvalues ---    0.03626   0.03705   0.04442   0.04645   0.04682
     Eigenvalues ---    0.04732   0.04738   0.04830   0.04902   0.05030
     Eigenvalues ---    0.05372   0.05589   0.05698   0.05871   0.05996
     Eigenvalues ---    0.06588   0.06936   0.07341   0.08266   0.09040
     Eigenvalues ---    0.09825   0.10260   0.11804   0.12040   0.13042
     Eigenvalues ---    0.13222   0.13659   0.14483   0.14633   0.14993
     Eigenvalues ---    0.15898   0.16549   0.17121   0.17556   0.17709
     Eigenvalues ---    0.18372   0.19173   0.21542   0.24518   0.24894
     Eigenvalues ---    0.25125   0.27508   0.30585   0.30891   0.32667
     Eigenvalues ---    0.34387   0.35136   0.35699   0.35763   0.35890
     Eigenvalues ---    0.35914   0.36068   0.36567   0.36620   0.38074
     Eigenvalues ---    0.42579   0.44204   0.45953   0.47501   0.47594
     Eigenvalues ---    0.49815   0.52303   0.54720   0.55426   0.55567
     Eigenvalues ---    0.55905   0.57931   0.57948   0.83113   0.87194
     Eigenvalues ---    0.91775
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.77286794D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.93D-06 SmlDif=  1.00D-05
 RMS Error=  0.2627189993D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.49823    0.60498   -0.01589    0.05660   -0.14392
 Iteration  1 RMS(Cart)=  0.00113880 RMS(Int)=  0.00000140
 Iteration  2 RMS(Cart)=  0.00000172 RMS(Int)=  0.00000126
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000126
 ITry= 1 IFail=0 DXMaxC= 4.16D-03 DCOld= 1.00D+10 DXMaxT= 1.87D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85645   0.00001   0.00001   0.00000   0.00002   2.85647
    R2        2.45823   0.00000   0.00001   0.00000   0.00000   2.45823
    R3        2.29349   0.00000   0.00000   0.00000   0.00001   2.29349
    R4        2.88659   0.00001  -0.00001   0.00000  -0.00001   2.88658
    R5        2.77187   0.00001   0.00002   0.00000   0.00001   2.77188
    R6        2.05186   0.00000  -0.00001   0.00001   0.00000   2.05187
    R7        2.04966  -0.00001  -0.00001  -0.00001  -0.00001   2.04964
    R8        2.04770   0.00000   0.00000   0.00000   0.00000   2.04770
    R9        2.04738   0.00000   0.00000  -0.00001  -0.00001   2.04737
   R10        1.92568   0.00000  -0.00001   0.00000   0.00000   1.92568
   R11        1.90456   0.00000   0.00000   0.00000   0.00000   1.90456
   R12        3.83087   0.00001   0.00001   0.00003   0.00004   3.83091
   R13        3.61158   0.00000   0.00030  -0.00024   0.00007   3.61165
   R14        1.81017   0.00000  -0.00001   0.00000   0.00000   1.81017
   R15        2.04811   0.00000   0.00000  -0.00001  -0.00001   2.04811
   R16        2.04815   0.00000   0.00000   0.00000   0.00000   2.04815
   R17        2.04767  -0.00001  -0.00002   0.00000  -0.00002   2.04765
   R18        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R19        2.28311   0.00000   0.00002  -0.00001   0.00001   2.28312
   R20        3.78907   0.00000   0.00000  -0.00008  -0.00008   3.78898
   R21        1.90531   0.00000   0.00000   0.00000   0.00000   1.90532
   R22        2.86102   0.00001   0.00002   0.00000   0.00002   2.86104
   R23        2.46958   0.00001  -0.00002   0.00002   0.00000   2.46958
   R24        1.92324   0.00000   0.00001   0.00000   0.00001   1.92326
   R25        3.63451   0.00000  -0.00029  -0.00011  -0.00040   3.63411
   R26        2.77783   0.00001   0.00001   0.00000   0.00001   2.77784
   R27        3.83635   0.00000   0.00004  -0.00002   0.00002   3.83638
   R28        2.05188   0.00001   0.00001   0.00000   0.00001   2.05189
   R29        1.80935   0.00000   0.00000   0.00000   0.00000   1.80934
   R30        1.80997  -0.00001   0.00000   0.00000   0.00000   1.80997
   R31        1.79967   0.00000   0.00000   0.00000   0.00000   1.79967
   R32        1.80810   0.00000   0.00000   0.00000   0.00000   1.80810
   R33        1.79991   0.00000   0.00000   0.00000   0.00000   1.79991
   R34        4.33183   0.00000   0.00009   0.00000   0.00009   4.33192
    A1        2.08617   0.00001   0.00005  -0.00003   0.00002   2.08619
    A2        2.11642   0.00000   0.00000   0.00003   0.00002   2.11645
    A3        2.08003  -0.00001  -0.00004   0.00000  -0.00004   2.07999
    A4        1.91078   0.00001   0.00012   0.00002   0.00014   1.91093
    A5        1.87552  -0.00001  -0.00004   0.00002  -0.00002   1.87551
    A6        1.89466   0.00000  -0.00002  -0.00005  -0.00007   1.89459
    A7        1.94408   0.00001   0.00001  -0.00001   0.00000   1.94408
    A8        1.91157  -0.00001  -0.00006   0.00003  -0.00004   1.91154
    A9        1.92625   0.00000   0.00000  -0.00001  -0.00001   1.92624
   A10        1.93427   0.00001   0.00003  -0.00002   0.00001   1.93428
   A11        1.90297   0.00000  -0.00003   0.00001  -0.00002   1.90295
   A12        1.94123   0.00001  -0.00001   0.00004   0.00003   1.94126
   A13        1.90172  -0.00001  -0.00003   0.00000  -0.00003   1.90169
   A14        1.89804  -0.00001   0.00006  -0.00005   0.00001   1.89805
   A15        1.88458   0.00000  -0.00002   0.00001  -0.00001   1.88457
   A16        1.91727   0.00000   0.00003   0.00001   0.00004   1.91731
   A17        1.92544   0.00000  -0.00002   0.00000  -0.00001   1.92543
   A18        1.97928   0.00001  -0.00007   0.00007  -0.00001   1.97927
   A19        1.86956   0.00000  -0.00002  -0.00002  -0.00004   1.86953
   A20        1.86149   0.00000   0.00013  -0.00005   0.00008   1.86157
   A21        1.90667   0.00000  -0.00005  -0.00002  -0.00007   1.90660
   A22        1.97926   0.00000   0.00008  -0.00001   0.00006   1.97932
   A23        1.90107   0.00000  -0.00001   0.00000  -0.00001   1.90105
   A24        1.90177   0.00000   0.00003   0.00000   0.00003   1.90180
   A25        1.93333   0.00000   0.00000   0.00000   0.00001   1.93334
   A26        1.88301   0.00000  -0.00002   0.00001  -0.00001   1.88300
   A27        1.90358   0.00000   0.00001   0.00001   0.00001   1.90360
   A28        1.94002   0.00000  -0.00001  -0.00002  -0.00003   1.93999
   A29        2.43736   0.00000  -0.00049   0.00013  -0.00036   2.43700
   A30        2.12850  -0.00001  -0.00003   0.00001  -0.00002   2.12848
   A31        2.08571  -0.00001  -0.00004   0.00001  -0.00003   2.08568
   A32        2.06844   0.00002   0.00007  -0.00002   0.00005   2.06849
   A33        2.84797   0.00000   0.00045   0.00014   0.00060   2.84856
   A34        1.86870   0.00000  -0.00002  -0.00001  -0.00004   1.86867
   A35        1.91054   0.00000   0.00000  -0.00002  -0.00001   1.91053
   A36        1.89462   0.00000   0.00014  -0.00003   0.00011   1.89473
   A37        1.90234   0.00001   0.00002   0.00002   0.00004   1.90238
   A38        1.88630   0.00000  -0.00002   0.00000  -0.00002   1.88629
   A39        1.99705   0.00000  -0.00012   0.00004  -0.00008   1.99697
   A40        1.91173  -0.00001   0.00003  -0.00002   0.00001   1.91174
   A41        1.94614  -0.00001  -0.00002   0.00001  -0.00001   1.94614
   A42        1.90804   0.00000  -0.00002   0.00000  -0.00002   1.90803
   A43        1.89353   0.00001  -0.00006   0.00002  -0.00004   1.89349
   A44        1.88900   0.00000   0.00003  -0.00001   0.00002   1.88902
   A45        1.91447   0.00000   0.00004  -0.00001   0.00004   1.91451
   A46        1.97692   0.00002   0.00003   0.00001   0.00004   1.97696
   A47        1.71884   0.00000  -0.00032   0.00001  -0.00030   1.71854
   A48        2.24254   0.00000   0.00039  -0.00024   0.00015   2.24269
   A49        1.86213   0.00000   0.00001  -0.00003  -0.00002   1.86212
   A50        2.45807   0.00000   0.00004   0.00006   0.00010   2.45817
   A51        1.65635   0.00000   0.00014   0.00002   0.00016   1.65651
   A52        2.23198   0.00000   0.00023  -0.00011   0.00012   2.23209
   A53        1.85999   0.00000   0.00002  -0.00001   0.00001   1.86000
   A54        1.66116   0.00000  -0.00002  -0.00001  -0.00003   1.66112
   A55        1.66981   0.00000   0.00013  -0.00002   0.00010   1.66992
   A56        3.21540   0.00000   0.00056   0.00002   0.00058   3.21598
   A57        3.33097   0.00000   0.00011  -0.00004   0.00007   3.33104
   A58        2.89487   0.00002   0.00061   0.00012   0.00074   2.89561
   A59        3.12485  -0.00002  -0.00015  -0.00015  -0.00030   3.12456
    D1       -1.31960   0.00000  -0.00004   0.00024   0.00020  -1.31940
    D2        2.84974  -0.00001  -0.00010   0.00023   0.00013   2.84987
    D3        0.76638  -0.00001  -0.00006   0.00026   0.00020   0.76658
    D4        1.78546   0.00000   0.00008   0.00025   0.00034   1.78580
    D5       -0.32839  -0.00001   0.00003   0.00024   0.00027  -0.32812
    D6       -2.41174   0.00000   0.00006   0.00027   0.00033  -2.41141
    D7       -0.08040   0.00000   0.00005  -0.00011  -0.00005  -0.08046
    D8        3.09696  -0.00001  -0.00007  -0.00012  -0.00019   3.09677
    D9       -1.07119   0.00000  -0.00011  -0.00034  -0.00045  -1.07164
   D10        3.11882   0.00000  -0.00007  -0.00034  -0.00041   3.11841
   D11        1.04254   0.00001  -0.00002  -0.00038  -0.00040   1.04214
   D12        1.00062   0.00000  -0.00007  -0.00030  -0.00038   1.00025
   D13       -1.09255   0.00000  -0.00004  -0.00030  -0.00034  -1.09289
   D14        3.11436   0.00000   0.00002  -0.00035  -0.00034   3.11402
   D15        3.13645   0.00000  -0.00011  -0.00031  -0.00042   3.13603
   D16        1.04327   0.00000  -0.00007  -0.00031  -0.00038   1.04289
   D17       -1.03300   0.00000  -0.00002  -0.00036  -0.00038  -1.03338
   D18       -1.64408   0.00000   0.00016  -0.00035  -0.00019  -1.64428
   D19        2.58196   0.00000   0.00017  -0.00034  -0.00017   2.58179
   D20        0.43686  -0.00001   0.00030  -0.00037  -0.00007   0.43679
   D21        2.54630  -0.00001   0.00003  -0.00039  -0.00035   2.54595
   D22        0.48916  -0.00001   0.00005  -0.00038  -0.00033   0.48883
   D23       -1.65594  -0.00002   0.00017  -0.00040  -0.00023  -1.65616
   D24        0.41896  -0.00001   0.00011  -0.00041  -0.00030   0.41866
   D25       -1.63818   0.00000   0.00012  -0.00039  -0.00027  -1.63845
   D26        2.49991  -0.00001   0.00024  -0.00042  -0.00017   2.49973
   D27        1.84134   0.00001   0.00110  -0.00024   0.00087   1.84220
   D28       -0.17485   0.00001   0.00105  -0.00014   0.00092  -0.17393
   D29       -2.25457   0.00000   0.00106  -0.00027   0.00079  -2.25378
   D30        2.01243   0.00000   0.00101  -0.00017   0.00084   2.01328
   D31       -0.23840   0.00000   0.00093  -0.00034   0.00059  -0.23781
   D32       -2.25458   0.00000   0.00087  -0.00023   0.00064  -2.25395
   D33        2.28289   0.00000  -0.00119   0.00051  -0.00068   2.28220
   D34       -1.88766   0.00000  -0.00111   0.00053  -0.00058  -1.88824
   D35        0.12747   0.00000  -0.00109   0.00047  -0.00061   0.12685
   D36       -1.10379   0.00000   0.00010  -0.00004   0.00006  -1.10373
   D37        0.99235   0.00000   0.00004  -0.00002   0.00002   0.99237
   D38        3.11228   0.00000   0.00006  -0.00002   0.00004   3.11232
   D39        3.08722   0.00000   0.00011  -0.00005   0.00006   3.08728
   D40       -1.09983   0.00000   0.00004  -0.00003   0.00001  -1.09981
   D41        1.02010   0.00000   0.00007  -0.00003   0.00004   1.02014
   D42        1.01322   0.00000   0.00013  -0.00005   0.00008   1.01330
   D43        3.10936   0.00000   0.00007  -0.00003   0.00004   3.10940
   D44       -1.05390   0.00000   0.00010  -0.00003   0.00006  -1.05383
   D45       -2.93371   0.00000  -0.00086   0.00076  -0.00010  -2.93381
   D46        0.17245   0.00000  -0.00085   0.00074  -0.00010   0.17235
   D47        2.80498  -0.00001   0.00043  -0.00066  -0.00023   2.80476
   D48        1.77818   0.00000   0.00034   0.00001   0.00035   1.77853
   D49       -0.34982   0.00001   0.00037   0.00000   0.00038  -0.34945
   D50       -2.42611   0.00000   0.00035   0.00000   0.00035  -2.42576
   D51       -1.32833   0.00000   0.00032   0.00003   0.00036  -1.32797
   D52        2.82686   0.00001   0.00036   0.00002   0.00038   2.82724
   D53        0.75058   0.00000   0.00034   0.00002   0.00035   0.75093
   D54        3.09620   0.00000   0.00010  -0.00001   0.00010   3.09629
   D55       -0.07960   0.00000   0.00012  -0.00002   0.00009  -0.07951
   D56       -3.09949   0.00000   0.00200   0.00018   0.00218  -3.09731
   D57        1.11864   0.00000   0.00200   0.00020   0.00219   1.12083
   D58       -1.06153   0.00000   0.00214   0.00014   0.00228  -1.05925
   D59        1.08901   0.00000  -0.00100  -0.00019  -0.00119   1.08782
   D60        3.10361   0.00000  -0.00074  -0.00024  -0.00098   3.10263
   D61        0.50282   0.00000   0.00028   0.00008   0.00036   0.50319
   D62        2.60966   0.00000   0.00027   0.00008   0.00035   2.61000
   D63       -1.61337   0.00000   0.00029   0.00008   0.00037  -1.61300
   D64        2.54142   0.00000   0.00027   0.00007   0.00034   2.54176
   D65       -1.63494   0.00000   0.00026   0.00006   0.00032  -1.63462
   D66        0.42523   0.00000   0.00028   0.00007   0.00034   0.42557
   D67       -1.62793   0.00001   0.00018   0.00011   0.00029  -1.62764
   D68        0.47890   0.00000   0.00017   0.00010   0.00027   0.47917
   D69        2.53906   0.00001   0.00019   0.00011   0.00030   2.53936
   D70       -0.44270   0.00000  -0.00048  -0.00032  -0.00080  -0.44350
   D71       -2.46380   0.00000  -0.00052  -0.00029  -0.00081  -2.46461
   D72        1.69673  -0.00001  -0.00046  -0.00034  -0.00079   1.69593
   D73        0.24972   0.00000  -0.00058   0.00018  -0.00041   0.24932
   D74        2.59822   0.00000  -0.00031  -0.00011  -0.00041   2.59781
   D75        2.30301   0.00000   0.00033  -0.00012   0.00021   2.30323
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.004160     0.001800     NO 
 RMS     Displacement     0.001140     0.001200     YES
 Predicted change in Energy=-5.120606D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 13 04:12:34 2021, MaxMem=  4294967296 cpu:        54.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.323364    1.139625   -0.131802
      2          6           0        2.849274   -0.146975    0.462292
      3          6           0        3.764820   -0.837414   -0.546849
      4          1           0        3.221140   -1.090620   -1.450569
      5          1           0        4.155978   -1.746236   -0.105011
      6          1           0        4.604477   -0.205743   -0.810997
      7          7           0        1.691382   -0.984043    0.794177
      8          1           0        3.412580    0.091628    1.359353
      9          1           0        1.429552   -0.841933    1.768681
     10          1           0        1.922719   -1.959264    0.688378
     11          8           0        3.105148    2.176401   -0.209884
     12          1           0        3.961227    2.038997    0.197331
     13          8           0        1.195188    1.214801   -0.572877
     14          1           0       -3.178839   -1.627917   -0.162981
     15          6           0       -3.682093   -0.721020   -0.477495
     16          8           0       -1.162610    0.359452    1.343384
     17          1           0       -1.793635   -0.404423   -2.054855
     18          1           0       -4.056063   -0.858080   -1.485492
     19          1           0       -4.531789   -0.546480    0.171874
     20          6           0       -2.251235    0.715271    0.958713
     21          1           0       -1.251172    1.096956   -1.728846
     22          7           0       -1.543430    0.219722   -1.303583
     23          6           0       -2.720924    0.466322   -0.458890
     24          1           0       -3.889990    1.578274    1.386496
     25          8           0       -3.069904    1.298518    1.793845
     26          1           0       -3.240401    1.354543   -0.805587
     27          8           0        0.623564   -0.300061    3.414723
     28          1           0       -0.139336    0.154059    3.055378
     29          1           0        0.982665    0.263332    4.093393
     30          8           0       -0.604165    2.888223   -1.995338
     31          1           0        0.265393    2.715626   -1.635401
     32          1           0       -0.470866    3.345351   -2.820244
     33         29           0        0.048535   -0.562890   -0.316381
     34         17           0       -0.377851   -2.741192   -0.889162
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511578   0.000000
     3  C    2.481681   1.527513   0.000000
     4  H    2.742105   2.165130   1.084625   0.000000
     5  H    3.418682   2.141715   1.083597   1.764733   0.000000
     6  H    2.734007   2.169206   1.083424   1.762295   1.752908
     7  N    2.401417   1.466814   2.473660   2.718529   2.731979
     8  H    2.123260   1.085800   2.149605   3.054508   2.464700
     9  H    2.887439   2.050665   3.288644   3.692587   3.429561
    10  H    3.230531   2.047929   2.485493   2.648686   2.379558
    11  O    1.300840   2.432153   3.103513   3.496595   4.062305
    12  H    1.897312   2.466803   2.977603   3.613558   3.802279
    13  O    1.213664   2.379498   3.288658   3.192145   4.213421
    14  H    6.159099   6.238774   6.999046   6.550289   7.336000
    15  C    6.296588   6.623556   7.448146   6.981268   7.913607
    16  O    3.864824   4.138600   5.411565   5.396864   5.900776
    17  H    4.799156   5.287620   5.775637   5.097450   6.403144
    18  H    6.820586   7.209939   7.877035   7.281001   8.374495
    19  H    7.065996   7.397570   8.332763   7.939541   8.774587
    20  C    4.721891   5.196643   6.393002   6.246020   6.945712
    21  H    3.915314   4.812703   5.504460   4.986431   6.321222
    22  N    4.143838   4.748540   5.465135   4.943655   6.146936
    23  C    5.099526   5.679069   6.616067   6.222187   7.232733
    24  H    6.411195   7.017715   8.256482   8.108027   8.832585
    25  O    5.728936   6.236919   7.533559   7.470705   8.067810
    26  H    5.608535   6.398923   7.344709   6.938756   8.050594
    27  O    4.188061   3.700550   5.084318   5.571664   5.192100
    28  H    4.146607   3.968187   5.403841   5.757220   5.661175
    29  H    4.518588   4.103349   5.521221   6.130209   5.633371
    30  O    3.885973   5.213312   5.921699   5.546253   6.907279
    31  H    2.996637   4.389903   5.104412   4.822666   6.114487
    32  H    4.461017   5.830499   6.372196   5.931674   7.396245
    33  Cu   2.847363   2.936573   3.733531   3.410323   4.279729
    34  Cl   4.788622   4.355540   4.572010   3.999037   4.707487
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415912   0.000000
     8  H    2.493886   2.106897   0.000000
     9  H    4.140003   1.019023   2.229683   0.000000
    10  H    3.537626   1.007852   2.622223   1.630551   0.000000
    11  O    2.878182   3.604896   2.627412   3.979029   4.394171
    12  H    2.543492   3.827165   2.333143   4.144668   4.514725
    13  O    3.701067   2.636278   3.148310   3.125375   3.492099
    14  H    7.938672   5.004975   6.980053   5.058295   5.182711
    15  C    8.309271   5.528161   7.373520   5.584697   5.857169
    16  O    6.182241   3.201856   4.583050   2.888513   3.914682
    17  H    6.520928   4.538534   6.245603   5.019938   4.873823
    18  H    8.711225   6.184325   8.048336   6.378233   6.456326
    19  H    9.195298   6.269497   8.057934   6.178565   6.627474
    20  C    7.140093   4.296391   5.712114   4.077882   4.964686
    21  H    6.068616   4.399412   5.683154   4.814380   5.025638
    22  N    6.182267   4.039017   5.627581   4.405058   4.553029
    23  C    7.364588   4.810632   6.408297   4.888767   5.363125
    24  H    8.953640   6.169929   7.452408   5.856704   6.840258
    25  O    8.242823   5.373944   6.608174   4.982696   6.063125
    26  H    7.998540   5.687769   7.109436   5.767132   6.314353
    27  O    5.806313   2.911242   3.486628   1.911203   3.445825
    28  H    6.130422   3.124074   3.936560   2.260309   3.784295
    29  H    6.114785   3.597645   3.661822   2.612586   4.173459
    30  O    6.172944   5.295788   5.933729   5.676081   6.089795
    31  H    5.295440   4.650145   5.075303   5.059571   5.477342
    32  H    6.512024   6.040117   6.567869   6.496396   6.795486
    33  Cu   4.596609   2.027229   3.814876   2.516457   2.544006
    34  Cl   5.590904   3.194202   5.239089   3.733366   2.897010
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957902   0.000000
    13  O    2.168959   2.987221   0.000000
    14  H    7.345986   8.034714   5.232702   0.000000
    15  C    7.384667   8.154350   5.248274   1.083811   0.000000
    16  O    4.891595   5.512533   3.156405   3.206859   3.291020
    17  H    5.836321   6.645381   3.708262   2.644790   2.480842
    18  H    7.881509   8.689182   5.718858   1.763861   1.083834
    19  H    8.116811   8.877875   6.037801   1.764117   1.083572
    20  C    5.673743   6.397393   3.804357   2.758474   2.484549
    21  H    4.738140   5.636196   2.708289   3.686836   3.283336
    22  N    5.160818   5.988635   3.004021   2.718328   2.478164
    23  C    6.076964   6.896019   3.988627   2.164043   1.527735
    24  H    7.199871   7.954118   5.461712   3.631291   2.967227
    25  O    6.551097   7.248032   4.878462   3.522082   3.100370
    26  H    6.426220   7.303271   4.443887   3.051524   2.147253
    27  O    5.042707   5.192572   4.303779   5.387154   5.819385
    28  H    5.027771   5.341914   4.008786   4.771985   5.079181
    29  H    5.165555   5.215757   4.767026   6.245931   6.604690
    30  O    4.177743   5.135347   2.839262   5.511987   4.980374
    31  H    3.222898   4.180421   2.060571   5.735601   5.360404
    32  H    4.579116   5.518675   3.516481   6.255202   5.686460
    33  Cu   4.105842   4.726825   2.130912   3.402022   3.737452
    34  Cl   6.064274   6.546623   4.269001   3.100363   3.894687
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539736   0.000000
    18  H    4.225753   2.376670   0.000000
    19  H    3.680287   3.532137   1.752219   0.000000
    20  C    1.208173   3.247262   3.421546   2.722510   0.000000
    21  H    3.160752   1.629321   3.427652   4.132320   2.892885
    22  N    2.677869   1.008251   2.740086   3.419697   2.421682
    23  C    2.384943   2.040874   2.142556   2.168609   1.513995
    24  H    2.987639   4.490957   3.769843   2.530176   1.900866
    25  O    2.173138   4.397882   4.046910   2.858657   1.306844
    26  H    3.150476   2.597646   2.454236   2.497398   2.121290
    27  O    2.813507   5.980805   6.798705   6.095446   3.915016
    28  H    2.005043   5.400286   6.081502   5.300848   3.028379
    29  H    3.489125   6.778989   7.600677   6.814933   4.526431
    30  O    4.225353   3.501414   5.119602   5.649798   4.020072
    31  H    4.057575   3.761681   5.609709   6.076227   4.130892
    32  H    5.170097   4.049240   5.683664   6.371045   4.936350
    33  Cu   2.252201   2.537911   4.278046   4.606304   2.923782
    34  Cl   3.900526   2.970484   4.175040   4.816406   4.344117
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017744   0.000000
    23  C    2.042219   1.469970   0.000000
    24  H    4.111008   3.819494   2.451246   0.000000
    25  O    3.969605   3.617733   2.426758   0.957464   0.000000
    26  H    2.208119   2.101316   1.085814   2.297227   2.605620
    27  O    5.650008   5.218088   5.174729   5.292827   4.338710
    28  H    5.001403   4.579992   4.371748   4.345222   3.389613
    29  H    6.291536   5.959061   5.872057   5.727052   4.773138
    30  O    1.923090   2.912326   3.564680   4.893814   4.792175
    31  H    2.220089   3.100239   3.919393   5.262380   4.989202
    32  H    2.618264   3.635961   4.350582   5.701722   5.677530
    33  Cu   2.537594   2.030123   2.957953   4.795451   4.200304
    34  Cl   4.024815   3.208946   3.995406   6.014277   5.546615
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.956421   0.000000
    28  H    5.095568   0.957794   0.000000
    29  H    6.559347   0.952344   1.532417   0.000000
    30  O    3.273748   6.398533   5.762070   6.817678   0.000000
    31  H    3.851199   5.892912   5.359929   6.272743   0.956805
    32  H    3.961374   7.304904   6.694564   7.707787   0.952473
    33  Cu   3.838355   3.784293   3.452256   4.582723   3.892954
    34  Cl   4.997622   5.048304   4.898853   5.975284   5.741529
                   31         32         33         34
    31  H    0.000000
    32  H    1.530518   0.000000
    33  Cu   3.540551   4.670487   0.000000
    34  Cl   5.545043   6.386215   2.292354   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.37D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.330191    1.136599   -0.027427
      2          6           0        2.850322   -0.205516    0.434155
      3          6           0        3.760585   -0.796393   -0.640825
      4          1           0        3.214107   -0.955377   -1.564133
      5          1           0        4.147697   -1.746743   -0.292743
      6          1           0        4.603107   -0.145758   -0.842414
      7          7           0        1.688603   -1.065672    0.683326
      8          1           0        3.416337   -0.060495    1.349338
      9          1           0        1.429116   -1.020223    1.667709
     10          1           0        1.914652   -2.026618    0.480225
     11          8           0        3.117268    2.172029   -0.003323
     12          1           0        3.973280    1.990342    0.386302
     13          8           0        1.201704    1.261124   -0.456369
     14          1           0       -3.186484   -1.586181   -0.322838
     15          6           0       -3.685493   -0.649888   -0.544183
     16          8           0       -1.157407    0.230692    1.370020
     17          1           0       -1.797985   -0.186967   -2.086127
     18          1           0       -4.061824   -0.683758   -1.560020
     19          1           0       -4.533199   -0.536749    0.121189
     20          6           0       -2.244780    0.628625    1.025125
     21          1           0       -1.247128    1.271612   -1.613064
     22          7           0       -1.543283    0.357798   -1.276852
     23          6           0       -2.718085    0.524796   -0.409233
     24          1           0       -3.878288    1.452884    1.540431
     25          8           0       -3.059014    1.129726    1.916059
     26          1           0       -3.233467    1.445800   -0.664429
     27          8           0        0.628673   -0.641297    3.361345
     28          1           0       -0.132424   -0.149729    3.050760
     29          1           0        0.991831   -0.150282    4.092083
     30          8           0       -0.591180    3.077243   -1.700834
     31          1           0        0.278050    2.865190   -1.361792
     32          1           0       -0.456837    3.613749   -2.476281
     33         29           0        0.046171   -0.527476   -0.376116
     34         17           0       -0.392561   -2.635544   -1.162530
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4499323      0.2921075      0.2677683
 Leave Link  202 at Thu May 13 04:12:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.5518067546 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2606
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    343.053 Ang**2
 GePol: Cavity volume                                =    358.970 Ang**3
 Leave Link  301 at Thu May 13 04:12:35 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.25D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   529   529   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 13 04:12:39 2021, MaxMem=  4294967296 cpu:        60.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 13 04:12:39 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000476    0.000107    0.000067 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Thu May 13 04:12:40 2021, MaxMem=  4294967296 cpu:        17.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20373708.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2606.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   1670    842.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2606.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.41D-10 for   2069   2032.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    129.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.13D-14 for   1728    146.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    135.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.54D-16 for   1814    159.
 E= -2900.77753016108    
 DIIS: error= 3.44D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77753016108     IErMin= 1 ErrMin= 3.44D-05
 ErrMax= 3.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 9.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.39D-03              OVMax= 2.92D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  1.00D+00
 E= -2900.77753348797     Delta-E=       -0.000003326888 Rises=F Damp=F
 DIIS: error= 7.06D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77753348797     IErMin= 2 ErrMin= 7.06D-06
 ErrMax= 7.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 9.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D+00 0.111D+01
 Coeff:     -0.114D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=5.71D-04 DE=-3.33D-06 OVMax= 8.89D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  1.00D+00  1.10D+00
 E= -2900.77753360559     Delta-E=       -0.000000117620 Rises=F Damp=F
 DIIS: error= 4.79D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77753360559     IErMin= 3 ErrMin= 4.79D-06
 ErrMax= 4.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-01 0.494D+00 0.571D+00
 Coeff:     -0.652D-01 0.494D+00 0.571D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.45D-07 MaxDP=1.66D-04 DE=-1.18D-07 OVMax= 5.28D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  1.00D+00  1.10D+00  8.96D-01
 E= -2900.77753362804     Delta-E=       -0.000000022453 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77753362804     IErMin= 4 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-02-0.388D-01 0.234D+00 0.806D+00
 Coeff:     -0.152D-02-0.388D-01 0.234D+00 0.806D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=1.31D-05 DE=-2.25D-08 OVMax= 1.82D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.00D+00  1.10D+00  9.58D-01  9.59D-01
 E= -2900.77753363187     Delta-E=       -0.000000003826 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77753363187     IErMin= 5 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-02-0.482D-01 0.538D-01 0.309D+00 0.682D+00
 Coeff:      0.353D-02-0.482D-01 0.538D-01 0.309D+00 0.682D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.89D-08 MaxDP=1.50D-05 DE=-3.83D-09 OVMax= 8.58D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.93D-08    CP:  1.00D+00  1.10D+00  9.70D-01  9.63D-01  1.04D+00
 E= -2900.77753363259     Delta-E=       -0.000000000718 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77753363259     IErMin= 6 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.670D-02-0.277D-01-0.627D-01 0.174D+00 0.922D+00
 Coeff:      0.122D-02-0.670D-02-0.277D-01-0.627D-01 0.174D+00 0.922D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.70D-08 MaxDP=5.71D-06 DE=-7.18D-10 OVMax= 1.08D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.84D-08    CP:  1.00D+00  1.10D+00  9.71D-01  9.85D-01  1.18D+00
                    CP:  1.32D+00
 E= -2900.77753363303     Delta-E=       -0.000000000442 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77753363303     IErMin= 7 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 3.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03 0.909D-02-0.245D-01-0.102D+00-0.899D-01 0.426D+00
 Coeff-Com:  0.781D+00
 Coeff:     -0.326D-03 0.909D-02-0.245D-01-0.102D+00-0.899D-01 0.426D+00
 Coeff:      0.781D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=4.69D-06 DE=-4.42D-10 OVMax= 9.53D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.00D+00  1.10D+00  9.69D-01  9.87D-01  1.26D+00
                    CP:  1.51D+00  1.30D+00
 E= -2900.77753363337     Delta-E=       -0.000000000344 Rises=F Damp=F
 DIIS: error= 8.02D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77753363337     IErMin= 8 ErrMin= 8.02D-07
 ErrMax= 8.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02 0.101D-01 0.599D-02-0.116D-01-0.170D+00-0.442D+00
 Coeff-Com:  0.453D+00 0.116D+01
 Coeff:     -0.103D-02 0.101D-01 0.599D-02-0.116D-01-0.170D+00-0.442D+00
 Coeff:      0.453D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=4.93D-06 DE=-3.44D-10 OVMax= 1.59D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.24D-08    CP:  1.00D+00  1.10D+00  9.68D-01  9.92D-01  1.33D+00
                    CP:  1.77D+00  2.02D+00  1.87D+00
 E= -2900.77753363373     Delta-E=       -0.000000000358 Rises=F Damp=F
 DIIS: error= 6.35D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77753363373     IErMin= 9 ErrMin= 6.35D-07
 ErrMax= 6.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03-0.458D-02 0.273D-01 0.973D-01 0.244D-02-0.656D+00
 Coeff-Com: -0.526D+00 0.551D+00 0.151D+01
 Coeff:     -0.167D-03-0.458D-02 0.273D-01 0.973D-01 0.244D-02-0.656D+00
 Coeff:     -0.526D+00 0.551D+00 0.151D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.24D-08 MaxDP=7.60D-06 DE=-3.58D-10 OVMax= 2.50D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  1.10D+00  9.68D-01  9.97D-01  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2900.77753363415     Delta-E=       -0.000000000420 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77753363415     IErMin=10 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 9.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.868D-03-0.130D-01 0.122D-01 0.759D-01 0.154D+00-0.341D-01
 Coeff-Com: -0.750D+00-0.614D+00 0.914D+00 0.125D+01
 Coeff:      0.868D-03-0.130D-01 0.122D-01 0.759D-01 0.154D+00-0.341D-01
 Coeff:     -0.750D+00-0.614D+00 0.914D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.54D-08 MaxDP=8.01D-06 DE=-4.20D-10 OVMax= 2.58D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.00D+00  1.10D+00  9.70D-01  1.00D+00  1.45D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2900.77753363436     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77753363436     IErMin=11 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 4.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.836D-03-0.171D-02-0.295D-02 0.117D-01 0.699D-01
 Coeff-Com: -0.813D-02-0.941D-01-0.124D+00 0.107D+00 0.104D+01
 Coeff:      0.114D-03-0.836D-03-0.171D-02-0.295D-02 0.117D-01 0.699D-01
 Coeff:     -0.813D-02-0.941D-01-0.124D+00 0.107D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.26D-06 DE=-2.10D-10 OVMax= 3.69D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.90D-09    CP:  1.00D+00  1.10D+00  9.70D-01  1.00D+00  1.46D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.12D+00
 E= -2900.77753363434     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.77753363436     IErMin=12 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-04 0.120D-02-0.215D-02-0.102D-01-0.134D-01 0.323D-01
 Coeff-Com:  0.894D-01 0.329D-01-0.165D+00-0.108D+00 0.470D+00 0.672D+00
 Coeff:     -0.538D-04 0.120D-02-0.215D-02-0.102D-01-0.134D-01 0.323D-01
 Coeff:      0.894D-01 0.329D-01-0.165D+00-0.108D+00 0.470D+00 0.672D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.74D-09 MaxDP=3.35D-07 DE= 1.64D-11 OVMax= 4.92D-07

 Error on total polarization charges =  0.01428
 SCF Done:  E(UBHandHLYP) =  -2900.77753363     A.U. after   12 cycles
            NFock= 12  Conv=0.27D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601734580D+03 PE=-1.078715150904D+04 EE= 3.033220434067D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu May 13 04:16:49 2021, MaxMem=  4294967296 cpu:      3879.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86223511D+02


 **** Warning!!: The largest beta MO coefficient is  0.85540153D+02

 Leave Link  801 at Thu May 13 04:16:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 13 04:16:51 2021, MaxMem=  4294967296 cpu:        36.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 13 04:16:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 13 04:26:11 2021, MaxMem=  4294967296 cpu:      8895.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.97D+00 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.46D-01 1.77D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.11D-03 9.82D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.82D-05 7.79D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.70D-07 5.06D-05.
     97 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.94D-09 6.28D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.67D-11 5.07D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.83D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.56D-15 4.57D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.22D-16 1.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   757 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 05:15:31 2021, MaxMem=  4294967296 cpu:     47109.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu May 13 05:15:47 2021, MaxMem=  4294967296 cpu:       250.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 05:15:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 05:22:51 2021, MaxMem=  4294967296 cpu:      6678.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.46318320D+00 3.56198359D+00 4.73550660D-01
 Polarizability= 1.96413591D+02-1.96334197D+00 1.74036102D+02
                 7.20314132D+00 6.74587393D+00 1.59253864D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001403    0.000005910   -0.000000625
      2        6           0.000000336    0.000003957    0.000000006
      3        6           0.000000906    0.000003411    0.000001035
      4        1           0.000006788    0.000005645    0.000001643
      5        1           0.000003757    0.000005743   -0.000001357
      6        1           0.000004612    0.000004191   -0.000000124
      7        7           0.000002191    0.000001829   -0.000000352
      8        1          -0.000000288    0.000002967   -0.000005645
      9        1           0.000001576    0.000002971   -0.000001685
     10        1           0.000003906    0.000001851   -0.000001216
     11        8          -0.000003551    0.000007142    0.000002626
     12        1          -0.000005615    0.000006384    0.000006120
     13        8          -0.000002066    0.000000033   -0.000002437
     14        1           0.000002909   -0.000003359   -0.000000442
     15        6           0.000001698   -0.000005819   -0.000000927
     16        8          -0.000000989   -0.000002403    0.000001161
     17        1           0.000002393   -0.000001777   -0.000000816
     18        1           0.000000959   -0.000005802    0.000000109
     19        1           0.000003763   -0.000006840   -0.000003049
     20        6          -0.000001826   -0.000005129   -0.000000066
     21        1          -0.000000744    0.000000397    0.000001529
     22        7           0.000001110   -0.000000845    0.000000120
     23        6          -0.000000337   -0.000003779   -0.000000506
     24        1          -0.000004010   -0.000004635    0.000002753
     25        8          -0.000002076   -0.000004378    0.000000928
     26        1          -0.000003510   -0.000005277    0.000001286
     27        8           0.000001311   -0.000001470   -0.000001007
     28        1          -0.000000026   -0.000001278    0.000000556
     29        1          -0.000000692   -0.000001022   -0.000000208
     30        8          -0.000002867   -0.000003116    0.000000221
     31        1          -0.000003868    0.000001660    0.000001343
     32        1          -0.000004059    0.000000934    0.000001735
     33       29          -0.000002739    0.000003078   -0.000002260
     34       17           0.000002453   -0.000001176   -0.000000447
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007142 RMS     0.000003044
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 05:22:52 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010757 RMS     0.000002905
 Search for a local minimum.
 Step number  12 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29052D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.57D-08 DEPred=-5.12D-08 R= 1.48D+00
 Trust test= 1.48D+00 RLast= 5.51D-03 DXMaxT set to 1.87D-01
 ITU=  0  0  1  1  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00033   0.00056   0.00109   0.00170   0.00198
     Eigenvalues ---    0.00220   0.00240   0.00244   0.00299   0.00316
     Eigenvalues ---    0.00420   0.00490   0.00702   0.00881   0.01026
     Eigenvalues ---    0.01100   0.01271   0.01371   0.01432   0.01493
     Eigenvalues ---    0.02083   0.02531   0.02808   0.02996   0.03488
     Eigenvalues ---    0.03622   0.03703   0.04443   0.04646   0.04680
     Eigenvalues ---    0.04731   0.04738   0.04829   0.04901   0.05028
     Eigenvalues ---    0.05372   0.05587   0.05697   0.05872   0.05997
     Eigenvalues ---    0.06590   0.06941   0.07341   0.08263   0.09038
     Eigenvalues ---    0.09826   0.10265   0.11808   0.12038   0.13045
     Eigenvalues ---    0.13221   0.13655   0.14493   0.14638   0.14999
     Eigenvalues ---    0.15916   0.16548   0.17123   0.17552   0.17713
     Eigenvalues ---    0.18368   0.19174   0.21549   0.24508   0.24895
     Eigenvalues ---    0.25127   0.27519   0.30582   0.30886   0.32645
     Eigenvalues ---    0.34389   0.35130   0.35700   0.35764   0.35887
     Eigenvalues ---    0.35915   0.36075   0.36564   0.36621   0.38068
     Eigenvalues ---    0.42591   0.44203   0.45959   0.47500   0.47594
     Eigenvalues ---    0.49807   0.52312   0.54720   0.55428   0.55568
     Eigenvalues ---    0.55905   0.57930   0.57948   0.83131   0.87191
     Eigenvalues ---    0.91790
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-5.48667075D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.12D-06 SmlDif=  1.00D-05
 RMS Error=  0.2495150687D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.66125   -0.46478   -0.30658    0.11882   -0.00871
 Iteration  1 RMS(Cart)=  0.00076674 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000025
 ITry= 1 IFail=0 DXMaxC= 4.36D-03 DCOld= 1.00D+10 DXMaxT= 1.87D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85647   0.00000   0.00000   0.00000   0.00000   2.85647
    R2        2.45823   0.00000  -0.00001   0.00000  -0.00001   2.45823
    R3        2.29349   0.00000   0.00000   0.00000   0.00000   2.29349
    R4        2.88658   0.00001   0.00001   0.00000   0.00001   2.88659
    R5        2.77188   0.00000   0.00000   0.00000   0.00000   2.77188
    R6        2.05187  -0.00001  -0.00002   0.00000  -0.00002   2.05184
    R7        2.04964   0.00000  -0.00001   0.00000  -0.00001   2.04964
    R8        2.04770   0.00000   0.00000   0.00000   0.00000   2.04771
    R9        2.04737   0.00000   0.00001   0.00000   0.00001   2.04738
   R10        1.92568   0.00000   0.00000   0.00000   0.00000   1.92567
   R11        1.90456   0.00000   0.00000   0.00000   0.00000   1.90456
   R12        3.83091   0.00000   0.00001   0.00001   0.00002   3.83093
   R13        3.61165   0.00000  -0.00003  -0.00002  -0.00005   3.61160
   R14        1.81017   0.00000   0.00000   0.00000   0.00000   1.81017
   R15        2.04811   0.00000   0.00000   0.00000   0.00000   2.04810
   R16        2.04815   0.00000   0.00000   0.00000   0.00000   2.04815
   R17        2.04765   0.00000   0.00000   0.00000   0.00000   2.04765
   R18        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R19        2.28312   0.00000   0.00000   0.00000  -0.00001   2.28311
   R20        3.78898   0.00000   0.00013  -0.00005   0.00008   3.78906
   R21        1.90532   0.00000   0.00000   0.00000   0.00000   1.90532
   R22        2.86104   0.00000   0.00001   0.00000   0.00001   2.86104
   R23        2.46958   0.00000   0.00001   0.00000   0.00002   2.46959
   R24        1.92326   0.00000   0.00000   0.00000   0.00000   1.92326
   R25        3.63411   0.00000  -0.00009  -0.00001  -0.00010   3.63401
   R26        2.77784   0.00000   0.00000   0.00000   0.00001   2.77785
   R27        3.83638   0.00000  -0.00002   0.00000  -0.00002   3.83636
   R28        2.05189   0.00000   0.00000   0.00000   0.00000   2.05189
   R29        1.80934   0.00000   0.00000   0.00000   0.00000   1.80935
   R30        1.80997   0.00000   0.00000   0.00000   0.00000   1.80997
   R31        1.79967   0.00000   0.00000   0.00000   0.00000   1.79967
   R32        1.80810   0.00000   0.00000   0.00000   0.00000   1.80810
   R33        1.79991   0.00000   0.00000   0.00000   0.00000   1.79991
   R34        4.33192   0.00000  -0.00002   0.00000  -0.00002   4.33190
    A1        2.08619   0.00000  -0.00001   0.00000  -0.00001   2.08618
    A2        2.11645   0.00000  -0.00001   0.00000  -0.00001   2.11643
    A3        2.07999   0.00000   0.00002   0.00000   0.00002   2.08001
    A4        1.91093   0.00001   0.00004   0.00001   0.00005   1.91098
    A5        1.87551  -0.00001  -0.00002  -0.00002  -0.00003   1.87547
    A6        1.89459   0.00000   0.00001   0.00000   0.00001   1.89460
    A7        1.94408   0.00001   0.00005  -0.00001   0.00004   1.94412
    A8        1.91154  -0.00001  -0.00006   0.00001  -0.00006   1.91148
    A9        1.92624   0.00000  -0.00002   0.00001  -0.00001   1.92623
   A10        1.93428   0.00000   0.00004  -0.00001   0.00003   1.93431
   A11        1.90295   0.00000  -0.00002   0.00000  -0.00002   1.90293
   A12        1.94126   0.00000  -0.00001   0.00001   0.00000   1.94127
   A13        1.90169   0.00000   0.00000   0.00000   0.00000   1.90169
   A14        1.89805   0.00000   0.00001   0.00000   0.00001   1.89806
   A15        1.88457   0.00000  -0.00003   0.00000  -0.00002   1.88454
   A16        1.91731  -0.00001  -0.00009   0.00000  -0.00009   1.91722
   A17        1.92543   0.00000   0.00003   0.00001   0.00003   1.92547
   A18        1.97927   0.00001   0.00007  -0.00001   0.00006   1.97933
   A19        1.86953   0.00000   0.00004   0.00000   0.00004   1.86956
   A20        1.86157   0.00000  -0.00008   0.00000  -0.00008   1.86149
   A21        1.90660   0.00000   0.00003   0.00000   0.00003   1.90663
   A22        1.97932   0.00000  -0.00006   0.00000  -0.00006   1.97926
   A23        1.90105   0.00000   0.00000   0.00000   0.00000   1.90106
   A24        1.90180   0.00000   0.00000   0.00000  -0.00001   1.90179
   A25        1.93334   0.00000   0.00000   0.00000  -0.00001   1.93334
   A26        1.88300   0.00000   0.00000   0.00001   0.00001   1.88300
   A27        1.90360   0.00000   0.00001   0.00000   0.00001   1.90361
   A28        1.93999   0.00000   0.00000   0.00000   0.00000   1.93999
   A29        2.43700   0.00000   0.00006   0.00001   0.00007   2.43707
   A30        2.12848   0.00000  -0.00001   0.00000  -0.00001   2.12848
   A31        2.08568   0.00000   0.00000   0.00000   0.00000   2.08568
   A32        2.06849   0.00001   0.00001   0.00000   0.00001   2.06850
   A33        2.84856   0.00000   0.00014  -0.00003   0.00011   2.84867
   A34        1.86867   0.00000  -0.00001   0.00000  -0.00001   1.86865
   A35        1.91053   0.00000  -0.00001   0.00000  -0.00001   1.91052
   A36        1.89473   0.00000  -0.00002   0.00000  -0.00003   1.89470
   A37        1.90238   0.00000   0.00002  -0.00001   0.00001   1.90239
   A38        1.88629   0.00000  -0.00001   0.00000  -0.00001   1.88628
   A39        1.99697   0.00000   0.00003   0.00002   0.00005   1.99702
   A40        1.91174   0.00000  -0.00004  -0.00001  -0.00004   1.91170
   A41        1.94614   0.00000  -0.00001   0.00000  -0.00001   1.94613
   A42        1.90803   0.00000   0.00001   0.00000   0.00001   1.90804
   A43        1.89349   0.00000   0.00000   0.00001   0.00002   1.89351
   A44        1.88902   0.00000   0.00003   0.00000   0.00003   1.88905
   A45        1.91451   0.00000   0.00000  -0.00001  -0.00001   1.91450
   A46        1.97696   0.00001   0.00002   0.00000   0.00003   1.97699
   A47        1.71854   0.00000   0.00010  -0.00001   0.00009   1.71863
   A48        2.24269   0.00000   0.00008  -0.00004   0.00004   2.24274
   A49        1.86212   0.00000   0.00000   0.00000   0.00000   1.86212
   A50        2.45817   0.00000  -0.00012   0.00002  -0.00010   2.45807
   A51        1.65651   0.00000   0.00005   0.00004   0.00009   1.65660
   A52        2.23209   0.00000   0.00003  -0.00007  -0.00004   2.23206
   A53        1.86000   0.00000   0.00000   0.00000   0.00000   1.86000
   A54        1.66112   0.00000  -0.00004  -0.00001  -0.00005   1.66107
   A55        1.66992   0.00000   0.00001   0.00001   0.00002   1.66994
   A56        3.21598   0.00000  -0.00072   0.00004  -0.00068   3.21530
   A57        3.33104   0.00000  -0.00003   0.00000  -0.00003   3.33101
   A58        2.89561   0.00000  -0.00039   0.00003  -0.00036   2.89526
   A59        3.12456   0.00000  -0.00008  -0.00003  -0.00011   3.12444
    D1       -1.31940   0.00000  -0.00042  -0.00012  -0.00054  -1.31994
    D2        2.84987  -0.00001  -0.00049  -0.00011  -0.00060   2.84927
    D3        0.76658  -0.00001  -0.00047  -0.00011  -0.00058   0.76600
    D4        1.78580   0.00000  -0.00038  -0.00010  -0.00048   1.78532
    D5       -0.32812  -0.00001  -0.00045  -0.00009  -0.00054  -0.32866
    D6       -2.41141   0.00000  -0.00042  -0.00009  -0.00051  -2.41193
    D7       -0.08046   0.00000  -0.00017  -0.00004  -0.00021  -0.08066
    D8        3.09677  -0.00001  -0.00021  -0.00006  -0.00027   3.09650
    D9       -1.07164   0.00000   0.00032  -0.00006   0.00026  -1.07138
   D10        3.11841   0.00000   0.00031  -0.00005   0.00026   3.11867
   D11        1.04214   0.00000   0.00036  -0.00006   0.00030   1.04243
   D12        1.00025   0.00000   0.00036  -0.00008   0.00028   1.00052
   D13       -1.09289   0.00000   0.00034  -0.00007   0.00028  -1.09261
   D14        3.11402   0.00000   0.00039  -0.00008   0.00031   3.11433
   D15        3.13603   0.00000   0.00032  -0.00007   0.00025   3.13628
   D16        1.04289   0.00000   0.00031  -0.00006   0.00025   1.04314
   D17       -1.03338   0.00000   0.00036  -0.00007   0.00029  -1.03309
   D18       -1.64428   0.00000  -0.00009   0.00007  -0.00002  -1.64429
   D19        2.58179   0.00000  -0.00010   0.00007  -0.00003   2.58176
   D20        0.43679   0.00000  -0.00021   0.00007  -0.00014   0.43665
   D21        2.54595  -0.00001  -0.00016   0.00007  -0.00008   2.54587
   D22        0.48883   0.00000  -0.00017   0.00007  -0.00010   0.48874
   D23       -1.65616  -0.00001  -0.00028   0.00007  -0.00021  -1.65637
   D24        0.41866   0.00000  -0.00010   0.00007  -0.00003   0.41863
   D25       -1.63845   0.00000  -0.00011   0.00006  -0.00005  -1.63850
   D26        2.49973  -0.00001  -0.00022   0.00006  -0.00016   2.49958
   D27        1.84220   0.00000  -0.00036  -0.00005  -0.00041   1.84180
   D28       -0.17393   0.00000  -0.00039  -0.00002  -0.00041  -0.17434
   D29       -2.25378   0.00000  -0.00045  -0.00004  -0.00049  -2.25426
   D30        2.01328   0.00000  -0.00047  -0.00002  -0.00049   2.01279
   D31       -0.23781   0.00000  -0.00023  -0.00005  -0.00028  -0.23809
   D32       -2.25395   0.00000  -0.00026  -0.00002  -0.00028  -2.25423
   D33        2.28220   0.00001   0.00073   0.00008   0.00081   2.28302
   D34       -1.88824   0.00000   0.00061   0.00008   0.00069  -1.88755
   D35        0.12685   0.00000   0.00062   0.00008   0.00070   0.12755
   D36       -1.10373   0.00000   0.00005  -0.00001   0.00003  -1.10369
   D37        0.99237   0.00000   0.00003   0.00000   0.00002   0.99239
   D38        3.11232   0.00000   0.00003  -0.00001   0.00002   3.11234
   D39        3.08728   0.00000   0.00004  -0.00001   0.00003   3.08731
   D40       -1.09981   0.00000   0.00002   0.00000   0.00002  -1.09979
   D41        1.02014   0.00000   0.00002  -0.00001   0.00001   1.02016
   D42        1.01330   0.00000   0.00004  -0.00002   0.00002   1.01332
   D43        3.10940   0.00000   0.00001  -0.00001   0.00000   3.10940
   D44       -1.05383   0.00000   0.00002  -0.00002   0.00000  -1.05383
   D45       -2.93381   0.00000   0.00020   0.00006   0.00026  -2.93355
   D46        0.17235   0.00000   0.00017   0.00005   0.00022   0.17257
   D47        2.80476   0.00000  -0.00024  -0.00008  -0.00032   2.80444
   D48        1.77853   0.00000  -0.00022   0.00007  -0.00015   1.77837
   D49       -0.34945   0.00000  -0.00019   0.00006  -0.00013  -0.34957
   D50       -2.42576   0.00000  -0.00021   0.00006  -0.00015  -2.42591
   D51       -1.32797   0.00000  -0.00019   0.00007  -0.00011  -1.32808
   D52        2.82724   0.00000  -0.00016   0.00007  -0.00009   2.82715
   D53        0.75093   0.00000  -0.00018   0.00007  -0.00011   0.75082
   D54        3.09629   0.00000  -0.00003   0.00002  -0.00001   3.09628
   D55       -0.07951   0.00000  -0.00007   0.00001  -0.00005  -0.07957
   D56       -3.09731   0.00000   0.00031  -0.00015   0.00016  -3.09715
   D57        1.12083   0.00000   0.00031  -0.00014   0.00018   1.12101
   D58       -1.05925   0.00000   0.00027  -0.00015   0.00012  -1.05913
   D59        1.08782   0.00000  -0.00070   0.00013  -0.00057   1.08725
   D60        3.10263   0.00000  -0.00063   0.00013  -0.00051   3.10212
   D61        0.50319   0.00000   0.00013  -0.00004   0.00009   0.50328
   D62        2.61000   0.00000   0.00009  -0.00004   0.00005   2.61005
   D63       -1.61300   0.00000   0.00012  -0.00004   0.00009  -1.61291
   D64        2.54176   0.00000   0.00012  -0.00005   0.00007   2.54183
   D65       -1.63462   0.00000   0.00008  -0.00005   0.00003  -1.63459
   D66        0.42557   0.00000   0.00011  -0.00005   0.00007   0.42564
   D67       -1.62764   0.00000   0.00015  -0.00005   0.00010  -1.62754
   D68        0.47917   0.00000   0.00010  -0.00005   0.00005   0.47922
   D69        2.53936   0.00000   0.00014  -0.00004   0.00009   2.53945
   D70       -0.44350   0.00000   0.00000  -0.00003  -0.00003  -0.44353
   D71       -2.46461   0.00000   0.00003  -0.00003   0.00000  -2.46461
   D72        1.69593   0.00000   0.00000  -0.00003  -0.00003   1.69590
   D73        0.24932   0.00000   0.00002   0.00004   0.00006   0.24938
   D74        2.59781   0.00000   0.00018  -0.00001   0.00016   2.59797
   D75        2.30323   0.00000   0.00006  -0.00006   0.00000   2.30323
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.004364     0.001800     NO 
 RMS     Displacement     0.000767     0.001200     YES
 Predicted change in Energy=-2.911851D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 13 05:22:52 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.322981    1.139647   -0.131318
      2          6           0        2.849112   -0.147062    0.462343
      3          6           0        3.765067   -0.836891   -0.546849
      4          1           0        3.221755   -1.089667   -1.450905
      5          1           0        4.156131   -1.745916   -0.105339
      6          1           0        4.604793   -0.205027   -0.810339
      7          7           0        1.691346   -0.984514    0.793691
      8          1           0        3.412191    0.091307    1.359595
      9          1           0        1.429393   -0.842807    1.768220
     10          1           0        1.922870   -1.959650    0.687522
     11          8           0        3.104321    2.176839   -0.208239
     12          1           0        3.960109    2.039600    0.199640
     13          8           0        1.195040    1.214553   -0.573043
     14          1           0       -3.178977   -1.627675   -0.162361
     15          6           0       -3.682204   -0.720811   -0.477011
     16          8           0       -1.162379    0.359612    1.343223
     17          1           0       -1.794040   -0.404694   -2.054835
     18          1           0       -4.056364   -0.858086   -1.484906
     19          1           0       -4.531764   -0.546040    0.172469
     20          6           0       -2.250968    0.715611    0.958632
     21          1           0       -1.251285    1.096648   -1.729174
     22          7           0       -1.543601    0.219531   -1.303706
     23          6           0       -2.720918    0.466444   -0.458851
     24          1           0       -3.889473    1.579106    1.386494
     25          8           0       -3.069393    1.299217    1.793765
     26          1           0       -3.240361    1.354642   -0.805659
     27          8           0        0.623886   -0.300450    3.414307
     28          1           0       -0.138887    0.153999    3.055110
     29          1           0        0.983331    0.262764    4.092944
     30          8           0       -0.604008    2.887665   -1.996300
     31          1           0        0.265487    2.715180   -1.636158
     32          1           0       -0.470563    3.344419   -2.821390
     33         29           0        0.048450   -0.563180   -0.316744
     34         17           0       -0.378376   -2.741508   -0.889054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511578   0.000000
     3  C    2.481729   1.527516   0.000000
     4  H    2.742069   2.165152   1.084620   0.000000
     5  H    3.418711   2.141703   1.083600   1.764729   0.000000
     6  H    2.734206   2.169215   1.083429   1.762302   1.752900
     7  N    2.401388   1.466813   2.473694   2.718717   2.731878
     8  H    2.123256   1.085789   2.149558   3.054484   2.464724
     9  H    2.887364   2.050604   3.288610   3.692731   3.429421
    10  H    3.230515   2.047951   2.485549   2.648932   2.379446
    11  O    1.300837   2.432145   3.103838   3.496866   4.062622
    12  H    1.897271   2.466743   2.978168   3.614108   3.802837
    13  O    1.213664   2.379491   3.288487   3.191808   4.213215
    14  H    6.158781   6.238616   6.999495   6.551272   7.336283
    15  C    6.296273   6.623418   7.448503   6.982060   7.913815
    16  O    3.863996   4.138204   5.411444   5.397054   5.900689
    17  H    4.799454   5.287856   5.776200   5.098246   6.403432
    18  H    6.820497   7.209919   7.877511   7.281881   8.374755
    19  H    7.065505   7.397334   8.333032   7.940272   8.774759
    20  C    4.721103   5.196280   6.392920   6.246246   6.945651
    21  H    3.915401   4.812777   5.504567   4.986531   6.321167
    22  N    4.143858   4.748605   5.465420   4.944116   6.147033
    23  C    5.099156   5.678928   6.616225   6.222620   7.232794
    24  H    6.410263   7.017282   8.256322   8.108190   8.832502
    25  O    5.727924   6.236435   7.533345   7.470823   8.067691
    26  H    5.608185   6.398799   7.344783   6.939015   8.050590
    27  O    4.187155   3.699899   5.083852   5.571541   5.191728
    28  H    4.145554   3.967520   5.403409   5.757151   5.660857
    29  H    4.517519   4.102482   5.520414   6.129752   5.632675
    30  O    3.885999   5.213304   5.921321   5.545546   6.906861
    31  H    2.996687   4.389904   5.104005   4.821898   6.114073
    32  H    4.461098   5.830402   6.371613   5.930645   7.395589
    33  Cu   2.847366   2.936638   3.733780   3.410773   4.279790
    34  Cl   4.789035   4.355928   4.573051   4.000650   4.708203
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415946   0.000000
     8  H    2.493737   2.106880   0.000000
     9  H    4.139915   1.019022   2.229581   0.000000
    10  H    3.537655   1.007852   2.622247   1.630572   0.000000
    11  O    2.878755   3.604791   2.627229   3.978698   4.394173
    12  H    2.544411   3.826938   2.332715   4.144061   4.514684
    13  O    3.701072   2.636319   3.148416   3.125566   3.492037
    14  H    7.939199   5.004772   6.979595   5.057691   5.182794
    15  C    8.309721   5.528043   7.373133   5.584296   5.857279
    16  O    6.181984   3.201938   4.582461   2.888549   3.915059
    17  H    6.521787   4.538525   6.245733   5.019782   4.873790
    18  H    8.711898   6.184186   8.048095   6.377820   6.456324
    19  H    9.195590   6.269392   8.057412   6.178178   6.627660
    20  C    7.139909   4.296449   5.711558   4.077887   4.965023
    21  H    6.068959   4.399450   5.683239   4.814487   5.025598
    22  N    6.182751   4.039020   5.627565   4.404996   4.553048
    23  C    7.364812   4.810635   6.408002   4.888667   5.363289
    24  H    8.953311   6.170017   7.451749   5.856767   6.840665
    25  O    8.242406   5.374031   6.607457   4.982770   6.063553
    26  H    7.998690   5.687821   7.109204   5.767169   6.314513
    27  O    5.805546   2.911192   3.485679   1.911177   3.446108
    28  H    6.129690   3.124096   3.935588   2.260357   3.784683
    29  H    6.113591   3.597506   3.660595   2.612585   4.173578
    30  O    6.172752   5.295892   5.933928   5.676509   6.089703
    31  H    5.295202   4.650267   5.075529   5.060014   5.477266
    32  H    6.511692   6.040060   6.568040   6.496708   6.795155
    33  Cu   4.596975   2.027238   3.814868   2.516400   2.544038
    34  Cl   5.592130   3.194121   5.239242   3.732854   2.897003
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957900   0.000000
    13  O    2.168970   2.987197   0.000000
    14  H    7.345493   8.034084   5.232490   0.000000
    15  C    7.384141   8.153691   5.248082   1.083810   0.000000
    16  O    4.890203   5.510901   3.156015   3.206675   3.290909
    17  H    5.836794   6.645860   3.708405   2.644843   2.480851
    18  H    7.881374   8.688965   5.718791   1.763859   1.083833
    19  H    8.115960   8.876834   6.037530   1.764108   1.083569
    20  C    5.672381   6.395819   3.803938   2.758408   2.484515
    21  H    4.738286   5.636320   2.708329   3.686847   3.283358
    22  N    5.160841   5.988616   3.004013   2.718326   2.478163
    23  C    6.076320   6.895255   3.988412   2.164038   1.527736
    24  H    7.198168   7.952146   5.461224   3.631419   2.967361
    25  O    6.549274   7.245917   4.877945   3.522093   3.100399
    26  H    6.425567   7.302504   4.443706   3.051527   2.147264
    27  O    5.041068   5.190405   4.303535   5.386636   5.819061
    28  H    5.025906   5.339567   4.008445   4.771649   5.079002
    29  H    5.163570   5.213077   4.766776   6.245493   6.604477
    30  O    4.177815   5.135419   2.839285   5.511996   4.980424
    31  H    3.223002   4.180526   2.060622   5.735573   5.360403
    32  H    4.579475   5.519061   3.516479   6.255210   5.686549
    33  Cu   4.105829   4.726753   2.130891   3.401951   3.737420
    34  Cl   6.064885   6.547267   4.269183   3.100334   3.894646
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539768   0.000000
    18  H    4.225666   2.376656   0.000000
    19  H    3.680167   3.532138   1.752219   0.000000
    20  C    1.208169   3.247283   3.421528   2.722470   0.000000
    21  H    3.160815   1.629315   3.427699   4.132338   2.892898
    22  N    2.677908   1.008251   2.740086   3.419695   2.421701
    23  C    2.384938   2.040870   2.142566   2.168607   1.513999
    24  H    2.987655   4.490996   3.769973   2.530344   1.900891
    25  O    2.173142   4.397904   4.046944   2.858689   1.306852
    26  H    3.150522   2.597605   2.454263   2.497408   2.121316
    27  O    2.813505   5.980698   6.798381   6.095126   3.915036
    28  H    2.005086   5.400297   6.081339   5.300664   3.028451
    29  H    3.489185   6.778973   7.600476   6.814731   4.526552
    30  O    4.225547   3.501318   5.119662   5.649881   4.020189
    31  H    4.057612   3.761722   5.609768   6.076208   4.130830
    32  H    5.170269   4.049079   5.683766   6.371202   4.936500
    33  Cu   2.252364   2.537882   4.277975   4.606298   2.923904
    34  Cl   3.900598   2.970497   4.174914   4.816382   4.344216
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017746   0.000000
    23  C    2.042229   1.469973   0.000000
    24  H    4.110984   3.819521   2.451293   0.000000
    25  O    3.969591   3.617747   2.426773   0.957465   0.000000
    26  H    2.208136   2.101315   1.085814   2.297229   2.605630
    27  O    5.650092   5.218048   5.174668   5.292936   4.338825
    28  H    5.001539   4.580043   4.371776   4.345355   3.389746
    29  H    6.291734   5.959118   5.872118   5.727290   4.773367
    30  O    1.923035   2.912295   3.564739   4.893864   4.792274
    31  H    2.220111   3.100256   3.919372   5.262203   4.989064
    32  H    2.618193   3.635890   4.350681   5.701891   5.677713
    33  Cu   2.537577   2.030113   2.957992   4.795586   4.200442
    34  Cl   4.024825   3.208962   3.995439   6.014451   5.546760
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.956496   0.000000
    28  H    5.095706   0.957794   0.000000
    29  H    6.559579   0.952344   1.532417   0.000000
    30  O    3.273858   6.398943   5.762465   6.818258   0.000000
    31  H    3.851203   5.893189   5.360146   6.273138   0.956804
    32  H    3.961586   7.305259   6.694926   7.708334   0.952473
    33  Cu   3.838406   3.784296   3.452367   4.582742   3.892935
    34  Cl   4.997635   5.047990   4.898749   5.974964   5.741472
                   31         32         33         34
    31  H    0.000000
    32  H    1.530518   0.000000
    33  Cu   3.540565   4.670327   0.000000
    34  Cl   5.545103   6.385995   2.292342   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.05D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.329869    1.136630   -0.027720
      2          6           0        2.850300   -0.205368    0.433865
      3          6           0        3.760799   -0.796057   -0.641023
      4          1           0        3.214539   -0.954948   -1.564470
      5          1           0        4.147875   -1.746437   -0.292976
      6          1           0        4.603358   -0.145375   -0.842334
      7          7           0        1.688747   -1.065757    0.682996
      8          1           0        3.416237   -0.060236    1.349064
      9          1           0        1.429298   -1.020324    1.667387
     10          1           0        1.914953   -2.026662    0.479875
     11          8           0        3.116509    2.172372   -0.002956
     12          1           0        3.972297    1.990940    0.387278
     13          8           0        1.201545    1.260779   -0.457199
     14          1           0       -3.186602   -1.586075   -0.320989
     15          6           0       -3.685621   -0.649890   -0.542759
     16          8           0       -1.156881    0.231465    1.370031
     17          1           0       -1.798666   -0.188004   -2.085706
     18          1           0       -4.062312   -0.684385   -1.558441
     19          1           0       -4.533081   -0.536272    0.122842
     20          6           0       -2.244275    0.629431    1.025256
     21          1           0       -1.247444    1.270761   -1.613660
     22          7           0       -1.543599    0.357175   -1.276823
     23          6           0       -2.718079    0.524807   -0.408884
     24          1           0       -3.877448    1.454370    1.540632
     25          8           0       -3.058118    1.131237    1.916163
     26          1           0       -3.233471    1.445697   -0.664472
     27          8           0        0.629616   -0.640255    3.361097
     28          1           0       -0.131404   -0.148498    3.050624
     29          1           0        0.993237   -0.149127    4.091530
     30          8           0       -0.591247    3.076170   -1.702908
     31          1           0        0.277977    2.864344   -1.363711
     32          1           0       -0.456889    3.612015   -2.478810
     33         29           0        0.046091   -0.527816   -0.376248
     34         17           0       -0.393205   -2.636266   -1.161289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4499010      0.2921329      0.2677770
 Leave Link  202 at Thu May 13 05:22:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.5554797839 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2607
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    343.050 Ang**2
 GePol: Cavity volume                                =    358.969 Ang**3
 Leave Link  301 at Thu May 13 05:22:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  7.25D-06  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   529   530   530   530   530 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 13 05:22:54 2021, MaxMem=  4294967296 cpu:        31.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 13 05:22:55 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-21512.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000203   -0.000081    0.000012 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Thu May 13 05:22:57 2021, MaxMem=  4294967296 cpu:        31.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20389347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   2198    478.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   1133.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.94D-10 for   2065   2033.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.01D-14 for    161.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.76D-15 for   2331    972.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    252.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.55D-16 for   2599   1977.
 E= -2900.77753187691    
 DIIS: error= 2.63D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77753187691     IErMin= 1 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 4.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.09D-03              OVMax= 2.43D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.00D+00
 E= -2900.77753351369     Delta-E=       -0.000001636777 Rises=F Damp=F
 DIIS: error= 6.55D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77753351369     IErMin= 2 ErrMin= 6.55D-06
 ErrMax= 6.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 4.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D+00 0.113D+01
 Coeff:     -0.132D+00 0.113D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.89D-04 DE=-1.64D-06 OVMax= 6.54D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.00D+00  1.07D+00
 E= -2900.77753358071     Delta-E=       -0.000000067017 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77753358071     IErMin= 3 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-01 0.405D+00 0.654D+00
 Coeff:     -0.587D-01 0.405D+00 0.654D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.42D-07 MaxDP=3.95D-05 DE=-6.70D-08 OVMax= 2.54D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.00D+00  1.07D+00  1.03D+00
 E= -2900.77753358657     Delta-E=       -0.000000005862 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77753358657     IErMin= 4 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-09 BMatP= 3.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.493D-01 0.329D+00 0.720D+00
 Coeff:      0.149D-03-0.493D-01 0.329D+00 0.720D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.08D-05 DE=-5.86D-09 OVMax= 1.10D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.07D+00  1.10D+00  8.32D-01
 E= -2900.77753358859     Delta-E=       -0.000000002017 Rises=F Damp=F
 DIIS: error= 7.24D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77753358859     IErMin= 5 ErrMin= 7.24D-07
 ErrMax= 7.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 9.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-02-0.500D-01 0.985D-01 0.310D+00 0.638D+00
 Coeff:      0.392D-02-0.500D-01 0.985D-01 0.310D+00 0.638D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.39D-08 MaxDP=4.08D-06 DE=-2.02D-09 OVMax= 6.41D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.73D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.67D-01  1.06D+00
 E= -2900.77753358889     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 6.65D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77753358889     IErMin= 6 ErrMin= 6.65D-07
 ErrMax= 6.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 8.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-02-0.117D-01-0.300D-01-0.225D-01 0.281D+00 0.781D+00
 Coeff:      0.167D-02-0.117D-01-0.300D-01-0.225D-01 0.281D+00 0.781D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=5.00D-06 DE=-3.04D-10 OVMax= 8.20D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.07D+00  1.11D+00  8.82D-01  1.21D+00
                    CP:  1.21D+00
 E= -2900.77753358913     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77753358913     IErMin= 7 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 2.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-03 0.862D-02-0.419D-01-0.975D-01-0.406D-01 0.408D+00
 Coeff-Com:  0.764D+00
 Coeff:     -0.296D-03 0.862D-02-0.419D-01-0.975D-01-0.406D-01 0.408D+00
 Coeff:      0.764D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=5.29D-06 DE=-2.36D-10 OVMax= 8.07D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00  1.07D+00  1.12D+00  8.91D-01  1.31D+00
                    CP:  1.43D+00  1.29D+00
 E= -2900.77753358935     Delta-E=       -0.000000000226 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77753358935     IErMin= 8 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.112D-01 0.843D-02-0.118D-01-0.196D+00-0.434D+00
 Coeff-Com:  0.197D+00 0.143D+01
 Coeff:     -0.123D-02 0.112D-01 0.843D-02-0.118D-01-0.196D+00-0.434D+00
 Coeff:      0.197D+00 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=4.93D-06 DE=-2.26D-10 OVMax= 1.53D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  1.07D+00  1.12D+00  9.04D-01  1.41D+00
                    CP:  1.68D+00  2.06D+00  2.10D+00
 E= -2900.77753358953     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77753358953     IErMin= 9 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-11 BMatP= 9.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-04-0.609D-02 0.485D-01 0.104D+00-0.297D-01-0.616D+00
 Coeff-Com: -0.747D+00 0.527D+00 0.172D+01
 Coeff:     -0.936D-04-0.609D-02 0.485D-01 0.104D+00-0.297D-01-0.616D+00
 Coeff:     -0.747D+00 0.527D+00 0.172D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.83D-08 MaxDP=7.22D-06 DE=-1.80D-10 OVMax= 2.56D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.00D+00  1.07D+00  1.12D+00  9.21D-01  1.54D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.44D+00
 E= -2900.77753358990     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77753358990     IErMin=10 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 5.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.138D-01 0.203D-01 0.716D-01 0.139D+00 0.258D-01
 Coeff-Com: -0.593D+00-0.821D+00 0.903D+00 0.127D+01
 Coeff:      0.103D-02-0.138D-01 0.203D-01 0.716D-01 0.139D+00 0.258D-01
 Coeff:     -0.593D+00-0.821D+00 0.903D+00 0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.56D-08 MaxDP=8.79D-06 DE=-3.67D-10 OVMax= 2.37D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.07D+00  1.13D+00  9.41D-01  1.62D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2900.77753359003     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 6.08D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77753359003     IErMin=11 ErrMin= 6.08D-08
 ErrMax= 6.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 2.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.698D-04-0.584D-04-0.391D-02-0.718D-02 0.603D-02 0.654D-01
 Coeff-Com:  0.543D-01-0.743D-01-0.168D+00 0.427D-01 0.108D+01
 Coeff:      0.698D-04-0.584D-04-0.391D-02-0.718D-02 0.603D-02 0.654D-01
 Coeff:      0.543D-01-0.743D-01-0.168D+00 0.427D-01 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=9.81D-07 DE=-1.34D-10 OVMax= 3.19D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.63D-09    CP:  1.00D+00  1.07D+00  1.13D+00  9.42D-01  1.64D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.14D+00
 E= -2900.77753359007     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77753359007     IErMin=12 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03 0.189D-02-0.423D-02-0.124D-01-0.168D-01 0.199D-01
 Coeff-Com:  0.103D+00 0.856D-01-0.189D+00-0.158D+00 0.433D+00 0.738D+00
 Coeff:     -0.114D-03 0.189D-02-0.423D-02-0.124D-01-0.168D-01 0.199D-01
 Coeff:      0.103D+00 0.856D-01-0.189D+00-0.158D+00 0.433D+00 0.738D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.30D-09 MaxDP=2.42D-07 DE=-4.09D-11 OVMax= 6.32D-07

 Error on total polarization charges =  0.01428
 SCF Done:  E(UBHandHLYP) =  -2900.77753359     A.U. after   12 cycles
            NFock= 12  Conv=0.23D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.896601704277D+03 PE=-1.078715865439D+04 EE= 3.033223936736D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu May 13 05:26:58 2021, MaxMem=  4294967296 cpu:      3784.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86419480D+02


 **** Warning!!: The largest beta MO coefficient is  0.85810167D+02

 Leave Link  801 at Thu May 13 05:26:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 13 05:27:03 2021, MaxMem=  4294967296 cpu:        65.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 13 05:27:04 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 13 05:36:29 2021, MaxMem=  4294967296 cpu:      8944.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.29D+02 2.73D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 9.97D+00 5.31D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 3.46D-01 1.77D-01.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 7.11D-03 9.82D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 7.83D-05 7.79D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 6.70D-07 5.06D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 5.94D-09 6.27D-06.
     40 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 5.66D-11 5.05D-07.
      4 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 4.82D-13 3.83D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 7.52D-15 4.73D-09.
      1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.37D-16 1.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 13 06:25:44 2021, MaxMem=  4294967296 cpu:     46876.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu May 13 06:26:12 2021, MaxMem=  4294967296 cpu:       423.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 13 06:26:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 13 06:33:18 2021, MaxMem=  4294967296 cpu:      6665.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.46399544D+00 3.56236250D+00 4.72281752D-01
 Polarizability= 1.96407098D+02-1.95743107D+00 1.74049135D+02
                 7.20949627D+00 6.74806256D+00 1.59248129D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001679    0.000004219    0.000000929
      2        6           0.000000340    0.000003996    0.000000291
      3        6           0.000001589    0.000006088   -0.000000323
      4        1           0.000002318    0.000005798   -0.000000544
      5        1           0.000003021    0.000006275   -0.000000902
      6        1           0.000001006    0.000007718   -0.000000117
      7        7           0.000001667    0.000002042   -0.000000853
      8        1           0.000000229    0.000004404    0.000000449
      9        1           0.000001467    0.000000802   -0.000000618
     10        1           0.000003421    0.000002596   -0.000001190
     11        8          -0.000002894    0.000004821    0.000001650
     12        1          -0.000003062    0.000005115    0.000001931
     13        8          -0.000001131    0.000002634    0.000001031
     14        1           0.000002923   -0.000004581   -0.000001446
     15        6           0.000001429   -0.000005325   -0.000000887
     16        8          -0.000000330   -0.000002577    0.000000246
     17        1           0.000001337   -0.000001442   -0.000000753
     18        1           0.000001770   -0.000005321   -0.000000990
     19        1           0.000001932   -0.000007022   -0.000001563
     20        6          -0.000001074   -0.000004149    0.000000154
     21        1          -0.000001032   -0.000000627    0.000000518
     22        7           0.000000168   -0.000001611   -0.000000162
     23        6          -0.000000370   -0.000003880   -0.000000286
     24        1          -0.000002667   -0.000006549    0.000000982
     25        8          -0.000001950   -0.000005879    0.000000767
     26        1          -0.000002027   -0.000004281    0.000000074
     27        8           0.000000429   -0.000001537   -0.000000603
     28        1          -0.000000274   -0.000002076   -0.000000060
     29        1          -0.000000441   -0.000001242    0.000000105
     30        8          -0.000003717   -0.000000359    0.000001400
     31        1          -0.000003643    0.000001412    0.000001549
     32        1          -0.000004315    0.000001034    0.000001913
     33       29           0.000001063   -0.000000185   -0.000000722
     34       17           0.000004496   -0.000000312   -0.000001970
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007718 RMS     0.000002737
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 13 06:33:18 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001948 RMS     0.000000544
 Search for a local minimum.
 Step number  13 out of a maximum of  178
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54422D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.43D-08 DEPred=-2.91D-08 R=-1.52D+00
 Trust test=-1.52D+00 RLast= 2.65D-03 DXMaxT set to 9.35D-02
 ITU= -1  0  0  1  1  1 -1  1  0  0 -1  0  0
     Eigenvalues ---    0.00033   0.00056   0.00104   0.00170   0.00198
     Eigenvalues ---    0.00220   0.00240   0.00244   0.00299   0.00314
     Eigenvalues ---    0.00420   0.00490   0.00702   0.00880   0.01023
     Eigenvalues ---    0.01099   0.01270   0.01372   0.01432   0.01491
     Eigenvalues ---    0.02080   0.02531   0.02808   0.02995   0.03488
     Eigenvalues ---    0.03622   0.03701   0.04442   0.04645   0.04681
     Eigenvalues ---    0.04731   0.04737   0.04829   0.04901   0.05027
     Eigenvalues ---    0.05371   0.05587   0.05696   0.05871   0.05995
     Eigenvalues ---    0.06587   0.06937   0.07341   0.08264   0.09038
     Eigenvalues ---    0.09826   0.10261   0.11805   0.12034   0.13043
     Eigenvalues ---    0.13221   0.13657   0.14485   0.14638   0.14994
     Eigenvalues ---    0.15905   0.16548   0.17122   0.17553   0.17710
     Eigenvalues ---    0.18369   0.19168   0.21551   0.24511   0.24894
     Eigenvalues ---    0.25125   0.27518   0.30581   0.30886   0.32653
     Eigenvalues ---    0.34389   0.35131   0.35701   0.35764   0.35889
     Eigenvalues ---    0.35915   0.36074   0.36566   0.36621   0.38068
     Eigenvalues ---    0.42589   0.44203   0.45959   0.47499   0.47594
     Eigenvalues ---    0.49808   0.52306   0.54721   0.55429   0.55569
     Eigenvalues ---    0.55903   0.57931   0.57948   0.83133   0.87193
     Eigenvalues ---    0.91788
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.60551362D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.40D-07 SmlDif=  1.00D-05
 RMS Error=  0.4256530131D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00792    0.07735   -0.03690   -0.05838    0.01002
 Iteration  1 RMS(Cart)=  0.00029976 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.33D-03 DCOld= 1.00D+10 DXMaxT= 9.35D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85647   0.00000   0.00000   0.00000   0.00000   2.85647
    R2        2.45823   0.00000   0.00000   0.00000   0.00000   2.45823
    R3        2.29349   0.00000   0.00000   0.00000   0.00000   2.29349
    R4        2.88659   0.00000   0.00000   0.00000   0.00000   2.88659
    R5        2.77188   0.00000   0.00000   0.00000   0.00000   2.77187
    R6        2.05184   0.00000   0.00000   0.00000   0.00000   2.05184
    R7        2.04964   0.00000   0.00000   0.00000   0.00000   2.04963
    R8        2.04771   0.00000   0.00000   0.00000   0.00000   2.04771
    R9        2.04738   0.00000   0.00000   0.00000   0.00000   2.04739
   R10        1.92567   0.00000   0.00000   0.00000   0.00000   1.92567
   R11        1.90456   0.00000   0.00000   0.00000   0.00000   1.90456
   R12        3.83093   0.00000   0.00000   0.00000   0.00000   3.83092
   R13        3.61160   0.00000  -0.00003   0.00001  -0.00002   3.61158
   R14        1.81017   0.00000   0.00000   0.00000   0.00000   1.81017
   R15        2.04810   0.00000   0.00000   0.00000   0.00000   2.04810
   R16        2.04815   0.00000   0.00000   0.00000   0.00000   2.04815
   R17        2.04765   0.00000   0.00000   0.00000   0.00000   2.04765
   R18        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R19        2.28311   0.00000   0.00000   0.00000   0.00000   2.28311
   R20        3.78906   0.00000   0.00003  -0.00002   0.00001   3.78908
   R21        1.90532   0.00000   0.00000   0.00000   0.00000   1.90532
   R22        2.86104   0.00000   0.00000   0.00000   0.00000   2.86105
   R23        2.46959   0.00000   0.00000   0.00000   0.00000   2.46960
   R24        1.92326   0.00000   0.00000   0.00000   0.00000   1.92326
   R25        3.63401   0.00000  -0.00001  -0.00002  -0.00003   3.63398
   R26        2.77785   0.00000   0.00000   0.00000   0.00000   2.77785
   R27        3.83636   0.00000  -0.00001   0.00000  -0.00001   3.83635
   R28        2.05189   0.00000   0.00000   0.00000   0.00000   2.05189
   R29        1.80935   0.00000   0.00000   0.00000   0.00000   1.80935
   R30        1.80997   0.00000   0.00000   0.00000   0.00000   1.80997
   R31        1.79967   0.00000   0.00000   0.00000   0.00000   1.79967
   R32        1.80810   0.00000   0.00000   0.00000   0.00000   1.80810
   R33        1.79991   0.00000   0.00000   0.00000   0.00000   1.79991
   R34        4.33190   0.00000  -0.00001   0.00000  -0.00001   4.33189
    A1        2.08618   0.00000  -0.00001   0.00000  -0.00001   2.08617
    A2        2.11643   0.00000   0.00000   0.00000   0.00000   2.11643
    A3        2.08001   0.00000   0.00001   0.00000   0.00001   2.08002
    A4        1.91098   0.00000  -0.00001   0.00000  -0.00001   1.91097
    A5        1.87547   0.00000   0.00000   0.00000   0.00000   1.87547
    A6        1.89460   0.00000   0.00001   0.00000   0.00001   1.89461
    A7        1.94412   0.00000   0.00001   0.00000   0.00001   1.94412
    A8        1.91148   0.00000   0.00000   0.00000  -0.00001   1.91148
    A9        1.92623   0.00000   0.00000   0.00000   0.00000   1.92623
   A10        1.93431   0.00000   0.00000   0.00000   0.00000   1.93432
   A11        1.90293   0.00000   0.00000   0.00000   0.00000   1.90293
   A12        1.94127   0.00000   0.00000   0.00000   0.00000   1.94127
   A13        1.90169   0.00000   0.00000   0.00000   0.00000   1.90169
   A14        1.89806   0.00000   0.00000   0.00000   0.00000   1.89806
   A15        1.88454   0.00000   0.00000   0.00000   0.00000   1.88454
   A16        1.91722   0.00000  -0.00002  -0.00001  -0.00002   1.91720
   A17        1.92547   0.00000   0.00001   0.00000   0.00001   1.92548
   A18        1.97933   0.00000   0.00002   0.00000   0.00002   1.97935
   A19        1.86956   0.00000   0.00001   0.00000   0.00001   1.86958
   A20        1.86149   0.00000  -0.00003   0.00000  -0.00003   1.86146
   A21        1.90663   0.00000   0.00001   0.00000   0.00001   1.90664
   A22        1.97926   0.00000  -0.00002   0.00000  -0.00002   1.97924
   A23        1.90106   0.00000   0.00000   0.00000   0.00000   1.90106
   A24        1.90179   0.00000   0.00000   0.00000   0.00000   1.90179
   A25        1.93334   0.00000   0.00000   0.00000   0.00000   1.93333
   A26        1.88300   0.00000   0.00000   0.00000   0.00000   1.88300
   A27        1.90361   0.00000   0.00000   0.00000   0.00000   1.90361
   A28        1.93999   0.00000   0.00000   0.00000   0.00000   1.93999
   A29        2.43707   0.00000   0.00007  -0.00002   0.00005   2.43712
   A30        2.12848   0.00000   0.00000   0.00000   0.00000   2.12847
   A31        2.08568   0.00000   0.00000   0.00000   0.00000   2.08568
   A32        2.06850   0.00000   0.00000   0.00000   0.00000   2.06850
   A33        2.84867   0.00000   0.00002   0.00003   0.00005   2.84872
   A34        1.86865   0.00000   0.00000   0.00000  -0.00001   1.86865
   A35        1.91052   0.00000   0.00000   0.00000   0.00000   1.91052
   A36        1.89470   0.00000  -0.00002   0.00000  -0.00002   1.89468
   A37        1.90239   0.00000   0.00000   0.00000   0.00001   1.90239
   A38        1.88628   0.00000   0.00000   0.00000   0.00000   1.88628
   A39        1.99702   0.00000   0.00002   0.00000   0.00002   1.99704
   A40        1.91170   0.00000  -0.00001  -0.00001  -0.00002   1.91168
   A41        1.94613   0.00000   0.00000  -0.00001  -0.00001   1.94612
   A42        1.90804   0.00000   0.00000   0.00000   0.00001   1.90804
   A43        1.89351   0.00000   0.00001   0.00000   0.00001   1.89352
   A44        1.88905   0.00000   0.00000   0.00001   0.00001   1.88906
   A45        1.91450   0.00000   0.00000   0.00000   0.00000   1.91450
   A46        1.97699   0.00000   0.00000   0.00001   0.00001   1.97700
   A47        1.71863   0.00000   0.00007  -0.00002   0.00005   1.71868
   A48        2.24274   0.00000  -0.00001   0.00000  -0.00001   2.24273
   A49        1.86212   0.00000   0.00000   0.00000   0.00000   1.86212
   A50        2.45807   0.00000  -0.00004   0.00001  -0.00002   2.45805
   A51        1.65660   0.00000   0.00000   0.00002   0.00002   1.65661
   A52        2.23206   0.00000  -0.00003  -0.00004  -0.00006   2.23199
   A53        1.86000   0.00000   0.00000   0.00000   0.00000   1.86000
   A54        1.66107   0.00000  -0.00001   0.00000  -0.00001   1.66106
   A55        1.66994   0.00000  -0.00001   0.00000  -0.00001   1.66993
   A56        3.21530   0.00000  -0.00016  -0.00004  -0.00020   3.21509
   A57        3.33101   0.00000  -0.00002   0.00000  -0.00002   3.33099
   A58        2.89526   0.00000  -0.00014  -0.00002  -0.00017   2.89509
   A59        3.12444   0.00000   0.00001   0.00000   0.00001   3.12446
    D1       -1.31994   0.00000  -0.00009  -0.00002  -0.00011  -1.32005
    D2        2.84927   0.00000  -0.00009  -0.00002  -0.00012   2.84915
    D3        0.76600   0.00000  -0.00010  -0.00002  -0.00012   0.76588
    D4        1.78532   0.00000  -0.00010  -0.00002  -0.00012   1.78520
    D5       -0.32866   0.00000  -0.00010  -0.00002  -0.00012  -0.32878
    D6       -2.41193   0.00000  -0.00011  -0.00002  -0.00012  -2.41205
    D7       -0.08066   0.00000  -0.00003   0.00000  -0.00003  -0.08069
    D8        3.09650   0.00000  -0.00002  -0.00001  -0.00003   3.09648
    D9       -1.07138   0.00000   0.00009  -0.00001   0.00008  -1.07130
   D10        3.11867   0.00000   0.00008  -0.00001   0.00007   3.11874
   D11        1.04243   0.00000   0.00008  -0.00001   0.00008   1.04251
   D12        1.00052   0.00000   0.00008  -0.00001   0.00007   1.00059
   D13       -1.09261   0.00000   0.00008  -0.00001   0.00007  -1.09255
   D14        3.11433   0.00000   0.00008  -0.00001   0.00007   3.11441
   D15        3.13628   0.00000   0.00008  -0.00001   0.00007   3.13635
   D16        1.04314   0.00000   0.00008  -0.00001   0.00007   1.04321
   D17       -1.03309   0.00000   0.00008  -0.00001   0.00007  -1.03302
   D18       -1.64429   0.00000  -0.00001   0.00002   0.00001  -1.64428
   D19        2.58176   0.00000  -0.00001   0.00002   0.00001   2.58177
   D20        0.43665   0.00000  -0.00004   0.00002  -0.00002   0.43663
   D21        2.54587   0.00000   0.00000   0.00002   0.00002   2.54589
   D22        0.48874   0.00000   0.00000   0.00002   0.00002   0.48875
   D23       -1.65637   0.00000  -0.00003   0.00002  -0.00002  -1.65639
   D24        0.41863   0.00000   0.00000   0.00002   0.00002   0.41865
   D25       -1.63850   0.00000   0.00000   0.00002   0.00002  -1.63848
   D26        2.49958   0.00000  -0.00003   0.00002  -0.00001   2.49956
   D27        1.84180   0.00000  -0.00019   0.00000  -0.00019   1.84161
   D28       -0.17434   0.00000  -0.00022   0.00003  -0.00019  -0.17453
   D29       -2.25426   0.00000  -0.00019   0.00000  -0.00019  -2.25445
   D30        2.01279   0.00000  -0.00021   0.00002  -0.00019   2.01259
   D31       -0.23809   0.00000  -0.00014   0.00001  -0.00013  -0.23822
   D32       -2.25423   0.00000  -0.00017   0.00004  -0.00013  -2.25436
   D33        2.28302   0.00000   0.00026  -0.00002   0.00023   2.28325
   D34       -1.88755   0.00000   0.00023  -0.00003   0.00020  -1.88735
   D35        0.12755   0.00000   0.00023  -0.00002   0.00021   0.12776
   D36       -1.10369   0.00000   0.00001   0.00000   0.00001  -1.10368
   D37        0.99239   0.00000   0.00001  -0.00001   0.00001   0.99240
   D38        3.11234   0.00000   0.00001  -0.00001   0.00000   3.11234
   D39        3.08731   0.00000   0.00001   0.00000   0.00001   3.08732
   D40       -1.09979   0.00000   0.00001   0.00000   0.00001  -1.09979
   D41        1.02016   0.00000   0.00001  -0.00001   0.00000   1.02016
   D42        1.01332   0.00000   0.00001   0.00000   0.00000   1.01332
   D43        3.10940   0.00000   0.00001  -0.00001   0.00000   3.10940
   D44       -1.05383   0.00000   0.00001  -0.00001   0.00000  -1.05384
   D45       -2.93355   0.00000   0.00010  -0.00003   0.00007  -2.93348
   D46        0.17257   0.00000   0.00010  -0.00004   0.00006   0.17262
   D47        2.80444   0.00000  -0.00008   0.00000  -0.00008   2.80435
   D48        1.77837   0.00000  -0.00007   0.00002  -0.00005   1.77833
   D49       -0.34957   0.00000  -0.00007   0.00004  -0.00003  -0.34961
   D50       -2.42591   0.00000  -0.00007   0.00003  -0.00004  -2.42595
   D51       -1.32808   0.00000  -0.00006   0.00003  -0.00003  -1.32811
   D52        2.82715   0.00000  -0.00006   0.00004  -0.00002   2.82714
   D53        0.75082   0.00000  -0.00006   0.00004  -0.00003   0.75080
   D54        3.09628   0.00000  -0.00001   0.00001  -0.00001   3.09628
   D55       -0.07957   0.00000  -0.00002   0.00000  -0.00002  -0.07959
   D56       -3.09715   0.00000  -0.00006   0.00008   0.00003  -3.09712
   D57        1.12101   0.00000  -0.00006   0.00009   0.00003   1.12103
   D58       -1.05913   0.00000  -0.00008   0.00008   0.00000  -1.05913
   D59        1.08725   0.00000  -0.00014  -0.00014  -0.00028   1.08698
   D60        3.10212   0.00000  -0.00015  -0.00014  -0.00029   3.10183
   D61        0.50328   0.00000  -0.00001  -0.00002  -0.00003   0.50325
   D62        2.61005   0.00000  -0.00002  -0.00003  -0.00005   2.61000
   D63       -1.61291   0.00000  -0.00001  -0.00002  -0.00003  -1.61295
   D64        2.54183   0.00000  -0.00001  -0.00002  -0.00004   2.54179
   D65       -1.63459   0.00000  -0.00002  -0.00003  -0.00006  -1.63465
   D66        0.42564   0.00000  -0.00001  -0.00002  -0.00004   0.42560
   D67       -1.62754   0.00000   0.00000  -0.00002  -0.00002  -1.62756
   D68        0.47922   0.00000  -0.00001  -0.00003  -0.00004   0.47919
   D69        2.53945   0.00000   0.00000  -0.00002  -0.00002   2.53943
   D70       -0.44353   0.00000   0.00004   0.00007   0.00010  -0.44343
   D71       -2.46461   0.00000   0.00005   0.00007   0.00012  -2.46448
   D72        1.69590   0.00000   0.00003   0.00007   0.00010   1.69600
   D73        0.24938   0.00000   0.00008  -0.00002   0.00006   0.24944
   D74        2.59797   0.00000   0.00011  -0.00003   0.00008   2.59805
   D75        2.30323   0.00000  -0.00003  -0.00003  -0.00006   2.30316
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001334     0.001800     YES
 RMS     Displacement     0.000300     0.001200     YES
 Predicted change in Energy=-1.165294D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5116         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3008         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2137         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5275         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4668         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0858         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0846         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0836         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0834         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.019          -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0079         -DE/DX =    0.0                 !
 ! R12   R(7,33)                 2.0272         -DE/DX =    0.0                 !
 ! R13   R(9,27)                 1.9112         -DE/DX =    0.0                 !
 ! R14   R(11,12)                0.9579         -DE/DX =    0.0                 !
 ! R15   R(14,15)                1.0838         -DE/DX =    0.0                 !
 ! R16   R(15,18)                1.0838         -DE/DX =    0.0                 !
 ! R17   R(15,19)                1.0836         -DE/DX =    0.0                 !
 ! R18   R(15,23)                1.5277         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.2082         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0051         -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.0083         -DE/DX =    0.0                 !
 ! R22   R(20,23)                1.514          -DE/DX =    0.0                 !
 ! R23   R(20,25)                1.3069         -DE/DX =    0.0                 !
 ! R24   R(21,22)                1.0177         -DE/DX =    0.0                 !
 ! R25   R(21,30)                1.923          -DE/DX =    0.0                 !
 ! R26   R(22,23)                1.47           -DE/DX =    0.0                 !
 ! R27   R(22,33)                2.0301         -DE/DX =    0.0                 !
 ! R28   R(23,26)                1.0858         -DE/DX =    0.0                 !
 ! R29   R(24,25)                0.9575         -DE/DX =    0.0                 !
 ! R30   R(27,28)                0.9578         -DE/DX =    0.0                 !
 ! R31   R(27,29)                0.9523         -DE/DX =    0.0                 !
 ! R32   R(30,31)                0.9568         -DE/DX =    0.0                 !
 ! R33   R(30,32)                0.9525         -DE/DX =    0.0                 !
 ! R34   R(33,34)                2.2923         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.5295         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.2627         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            119.1756         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              109.4909         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.4567         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              108.5526         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              111.3896         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.5198         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              110.3647         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              110.828          -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              109.0298         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.2265         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.9588         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.7509         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              107.9764         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.8489         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.3212         -DE/DX =    0.0                 !
 ! A18   A(2,7,33)             113.4074         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             107.1181         -DE/DX =    0.0                 !
 ! A20   A(9,7,33)             106.6552         -DE/DX =    0.0                 !
 ! A21   A(10,7,33)            109.2418         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.4034         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.9224         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.9646         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           110.772          -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           107.888          -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           109.0688         -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           111.1533         -DE/DX =    0.0                 !
 ! A29   A(20,16,28)           139.6337         -DE/DX =    0.0                 !
 ! A30   A(16,20,23)           121.9527         -DE/DX =    0.0                 !
 ! A31   A(16,20,25)           119.5008         -DE/DX =    0.0                 !
 ! A32   A(23,20,25)           118.5162         -DE/DX =    0.0                 !
 ! A33   A(22,21,30)           163.2169         -DE/DX =    0.0                 !
 ! A34   A(17,22,21)           107.066          -DE/DX =    0.0                 !
 ! A35   A(17,22,23)           109.4649         -DE/DX =    0.0                 !
 ! A36   A(17,22,33)           108.5585         -DE/DX =    0.0                 !
 ! A37   A(21,22,23)           108.9986         -DE/DX =    0.0                 !
 ! A38   A(21,22,33)           108.0757         -DE/DX =    0.0                 !
 ! A39   A(23,22,33)           114.4206         -DE/DX =    0.0                 !
 ! A40   A(15,23,20)           109.5323         -DE/DX =    0.0                 !
 ! A41   A(15,23,22)           111.505          -DE/DX =    0.0                 !
 ! A42   A(15,23,26)           109.3226         -DE/DX =    0.0                 !
 ! A43   A(20,23,22)           108.4902         -DE/DX =    0.0                 !
 ! A44   A(20,23,26)           108.2346         -DE/DX =    0.0                 !
 ! A45   A(22,23,26)           109.6928         -DE/DX =    0.0                 !
 ! A46   A(20,25,24)           113.2731         -DE/DX =    0.0                 !
 ! A47   A(9,27,28)             98.4701         -DE/DX =    0.0                 !
 ! A48   A(9,27,29)            128.4994         -DE/DX =    0.0                 !
 ! A49   A(28,27,29)           106.6915         -DE/DX =    0.0                 !
 ! A50   A(16,28,27)           140.8372         -DE/DX =    0.0                 !
 ! A51   A(21,30,31)            94.916          -DE/DX =    0.0                 !
 ! A52   A(21,30,32)           127.8874         -DE/DX =    0.0                 !
 ! A53   A(31,30,32)           106.5702         -DE/DX =    0.0                 !
 ! A54   A(7,33,34)             95.1723         -DE/DX =    0.0                 !
 ! A55   A(22,33,34)            95.6804         -DE/DX =    0.0                 !
 ! A56   L(7,9,27,8,-1)        184.2229         -DE/DX =    0.0                 !
 ! A57   L(7,33,22,34,-1)      190.8527         -DE/DX =    0.0                 !
 ! A58   L(7,9,27,8,-2)        165.8859         -DE/DX =    0.0                 !
 ! A59   L(7,33,22,34,-2)      179.0174         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -75.6269         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           163.2512         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            43.8887         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           102.2911         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -18.8307         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -138.1932         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -4.6216         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         177.4166         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            -61.3855         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)            178.6866         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)             59.727          -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             57.3257         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -62.6022         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            178.4382         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            179.6956         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)             59.7677         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)            -59.1919         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -94.2111         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           147.924          -DE/DX =    0.0                 !
 ! D20   D(1,2,7,33)            25.0183         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)            145.8674         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)            28.0025         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,33)           -94.9032         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)             23.9857         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)           -93.8792         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,33)           143.2152         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,28)          105.5271         -DE/DX =    0.0                 !
 ! D28   D(2,7,27,29)           -9.9891         -DE/DX =    0.0                 !
 ! D29   D(10,7,27,28)        -129.1597         -DE/DX =    0.0                 !
 ! D30   D(10,7,27,29)         115.3242         -DE/DX =    0.0                 !
 ! D31   D(33,7,27,28)         -13.6414         -DE/DX =    0.0                 !
 ! D32   D(33,7,27,29)        -129.1576         -DE/DX =    0.0                 !
 ! D33   D(2,7,33,34)          130.8072         -DE/DX =    0.0                 !
 ! D34   D(9,7,33,34)         -108.1488         -DE/DX =    0.0                 !
 ! D35   D(10,7,33,34)           7.3083         -DE/DX =    0.0                 !
 ! D36   D(14,15,23,20)        -63.2371         -DE/DX =    0.0                 !
 ! D37   D(14,15,23,22)         56.8597         -DE/DX =    0.0                 !
 ! D38   D(14,15,23,26)        178.3239         -DE/DX =    0.0                 !
 ! D39   D(18,15,23,20)        176.8896         -DE/DX =    0.0                 !
 ! D40   D(18,15,23,22)        -63.0136         -DE/DX =    0.0                 !
 ! D41   D(18,15,23,26)         58.4506         -DE/DX =    0.0                 !
 ! D42   D(19,15,23,20)         58.0588         -DE/DX =    0.0                 !
 ! D43   D(19,15,23,22)        178.1556         -DE/DX =    0.0                 !
 ! D44   D(19,15,23,26)        -60.3802         -DE/DX =    0.0                 !
 ! D45   D(28,16,20,23)       -168.0802         -DE/DX =    0.0                 !
 ! D46   D(28,16,20,25)          9.8873         -DE/DX =    0.0                 !
 ! D47   D(20,16,28,27)        160.6824         -DE/DX =    0.0                 !
 ! D48   D(16,20,23,15)        101.8932         -DE/DX =    0.0                 !
 ! D49   D(16,20,23,22)        -20.0292         -DE/DX =    0.0                 !
 ! D50   D(16,20,23,26)       -138.9942         -DE/DX =    0.0                 !
 ! D51   D(25,20,23,15)        -76.0936         -DE/DX =    0.0                 !
 ! D52   D(25,20,23,22)        161.984          -DE/DX =    0.0                 !
 ! D53   D(25,20,23,26)         43.019          -DE/DX =    0.0                 !
 ! D54   D(16,20,25,24)        177.4038         -DE/DX =    0.0                 !
 ! D55   D(23,20,25,24)         -4.5587         -DE/DX =    0.0                 !
 ! D56   D(30,21,22,17)       -177.4536         -DE/DX =    0.0                 !
 ! D57   D(30,21,22,23)         64.2289         -DE/DX =    0.0                 !
 ! D58   D(30,21,22,33)        -60.6835         -DE/DX =    0.0                 !
 ! D59   D(22,21,30,31)         62.295          -DE/DX =    0.0                 !
 ! D60   D(22,21,30,32)        177.7385         -DE/DX =    0.0                 !
 ! D61   D(17,22,23,15)         28.8359         -DE/DX =    0.0                 !
 ! D62   D(17,22,23,20)        149.5447         -DE/DX =    0.0                 !
 ! D63   D(17,22,23,26)        -92.413          -DE/DX =    0.0                 !
 ! D64   D(21,22,23,15)        145.6361         -DE/DX =    0.0                 !
 ! D65   D(21,22,23,20)        -93.6551         -DE/DX =    0.0                 !
 ! D66   D(21,22,23,26)         24.3872         -DE/DX =    0.0                 !
 ! D67   D(33,22,23,15)        -93.2512         -DE/DX =    0.0                 !
 ! D68   D(33,22,23,20)         27.4576         -DE/DX =    0.0                 !
 ! D69   D(33,22,23,26)        145.4998         -DE/DX =    0.0                 !
 ! D70   D(17,22,33,34)        -25.4124         -DE/DX =    0.0                 !
 ! D71   D(21,22,33,34)       -141.2115         -DE/DX =    0.0                 !
 ! D72   D(23,22,33,34)         97.1681         -DE/DX =    0.0                 !
 ! D73   D(9,27,28,16)          14.2884         -DE/DX =    0.0                 !
 ! D74   D(29,27,28,16)        148.8528         -DE/DX =    0.0                 !
 ! D75   D(21,30,31,32)        131.9652         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   29       0.293 Angstoms.
 Leave Link  103 at Thu May 13 06:33:22 2021, MaxMem=  4294967296 cpu:        55.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.322981    1.139647   -0.131318
      2          6           0        2.849112   -0.147062    0.462343
      3          6           0        3.765067   -0.836891   -0.546849
      4          1           0        3.221755   -1.089667   -1.450905
      5          1           0        4.156131   -1.745916   -0.105339
      6          1           0        4.604793   -0.205027   -0.810339
      7          7           0        1.691346   -0.984514    0.793691
      8          1           0        3.412191    0.091307    1.359595
      9          1           0        1.429393   -0.842807    1.768220
     10          1           0        1.922870   -1.959650    0.687522
     11          8           0        3.104321    2.176839   -0.208239
     12          1           0        3.960109    2.039600    0.199640
     13          8           0        1.195040    1.214553   -0.573043
     14          1           0       -3.178977   -1.627675   -0.162361
     15          6           0       -3.682204   -0.720811   -0.477011
     16          8           0       -1.162379    0.359612    1.343223
     17          1           0       -1.794040   -0.404694   -2.054835
     18          1           0       -4.056364   -0.858086   -1.484906
     19          1           0       -4.531764   -0.546040    0.172469
     20          6           0       -2.250968    0.715611    0.958632
     21          1           0       -1.251285    1.096648   -1.729174
     22          7           0       -1.543601    0.219531   -1.303706
     23          6           0       -2.720918    0.466444   -0.458851
     24          1           0       -3.889473    1.579106    1.386494
     25          8           0       -3.069393    1.299217    1.793765
     26          1           0       -3.240361    1.354642   -0.805659
     27          8           0        0.623886   -0.300450    3.414307
     28          1           0       -0.138887    0.153999    3.055110
     29          1           0        0.983331    0.262764    4.092944
     30          8           0       -0.604008    2.887665   -1.996300
     31          1           0        0.265487    2.715180   -1.636158
     32          1           0       -0.470563    3.344419   -2.821390
     33         29           0        0.048450   -0.563180   -0.316744
     34         17           0       -0.378376   -2.741508   -0.889054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511578   0.000000
     3  C    2.481729   1.527516   0.000000
     4  H    2.742069   2.165152   1.084620   0.000000
     5  H    3.418711   2.141703   1.083600   1.764729   0.000000
     6  H    2.734206   2.169215   1.083429   1.762302   1.752900
     7  N    2.401388   1.466813   2.473694   2.718717   2.731878
     8  H    2.123256   1.085789   2.149558   3.054484   2.464724
     9  H    2.887364   2.050604   3.288610   3.692731   3.429421
    10  H    3.230515   2.047951   2.485549   2.648932   2.379446
    11  O    1.300837   2.432145   3.103838   3.496866   4.062622
    12  H    1.897271   2.466743   2.978168   3.614108   3.802837
    13  O    1.213664   2.379491   3.288487   3.191808   4.213215
    14  H    6.158781   6.238616   6.999495   6.551272   7.336283
    15  C    6.296273   6.623418   7.448503   6.982060   7.913815
    16  O    3.863996   4.138204   5.411444   5.397054   5.900689
    17  H    4.799454   5.287856   5.776200   5.098246   6.403432
    18  H    6.820497   7.209919   7.877511   7.281881   8.374755
    19  H    7.065505   7.397334   8.333032   7.940272   8.774759
    20  C    4.721103   5.196280   6.392920   6.246246   6.945651
    21  H    3.915401   4.812777   5.504567   4.986531   6.321167
    22  N    4.143858   4.748605   5.465420   4.944116   6.147033
    23  C    5.099156   5.678928   6.616225   6.222620   7.232794
    24  H    6.410263   7.017282   8.256322   8.108190   8.832502
    25  O    5.727924   6.236435   7.533345   7.470823   8.067691
    26  H    5.608185   6.398799   7.344783   6.939015   8.050590
    27  O    4.187155   3.699899   5.083852   5.571541   5.191728
    28  H    4.145554   3.967520   5.403409   5.757151   5.660857
    29  H    4.517519   4.102482   5.520414   6.129752   5.632675
    30  O    3.885999   5.213304   5.921321   5.545546   6.906861
    31  H    2.996687   4.389904   5.104005   4.821898   6.114073
    32  H    4.461098   5.830402   6.371613   5.930645   7.395589
    33  Cu   2.847366   2.936638   3.733780   3.410773   4.279790
    34  Cl   4.789035   4.355928   4.573051   4.000650   4.708203
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415946   0.000000
     8  H    2.493737   2.106880   0.000000
     9  H    4.139915   1.019022   2.229581   0.000000
    10  H    3.537655   1.007852   2.622247   1.630572   0.000000
    11  O    2.878755   3.604791   2.627229   3.978698   4.394173
    12  H    2.544411   3.826938   2.332715   4.144061   4.514684
    13  O    3.701072   2.636319   3.148416   3.125566   3.492037
    14  H    7.939199   5.004772   6.979595   5.057691   5.182794
    15  C    8.309721   5.528043   7.373133   5.584296   5.857279
    16  O    6.181984   3.201938   4.582461   2.888549   3.915059
    17  H    6.521787   4.538525   6.245733   5.019782   4.873790
    18  H    8.711898   6.184186   8.048095   6.377820   6.456324
    19  H    9.195590   6.269392   8.057412   6.178178   6.627660
    20  C    7.139909   4.296449   5.711558   4.077887   4.965023
    21  H    6.068959   4.399450   5.683239   4.814487   5.025598
    22  N    6.182751   4.039020   5.627565   4.404996   4.553048
    23  C    7.364812   4.810635   6.408002   4.888667   5.363289
    24  H    8.953311   6.170017   7.451749   5.856767   6.840665
    25  O    8.242406   5.374031   6.607457   4.982770   6.063553
    26  H    7.998690   5.687821   7.109204   5.767169   6.314513
    27  O    5.805546   2.911192   3.485679   1.911177   3.446108
    28  H    6.129690   3.124096   3.935588   2.260357   3.784683
    29  H    6.113591   3.597506   3.660595   2.612585   4.173578
    30  O    6.172752   5.295892   5.933928   5.676509   6.089703
    31  H    5.295202   4.650267   5.075529   5.060014   5.477266
    32  H    6.511692   6.040060   6.568040   6.496708   6.795155
    33  Cu   4.596975   2.027238   3.814868   2.516400   2.544038
    34  Cl   5.592130   3.194121   5.239242   3.732854   2.897003
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957900   0.000000
    13  O    2.168970   2.987197   0.000000
    14  H    7.345493   8.034084   5.232490   0.000000
    15  C    7.384141   8.153691   5.248082   1.083810   0.000000
    16  O    4.890203   5.510901   3.156015   3.206675   3.290909
    17  H    5.836794   6.645860   3.708405   2.644843   2.480851
    18  H    7.881374   8.688965   5.718791   1.763859   1.083833
    19  H    8.115960   8.876834   6.037530   1.764108   1.083569
    20  C    5.672381   6.395819   3.803938   2.758408   2.484515
    21  H    4.738286   5.636320   2.708329   3.686847   3.283358
    22  N    5.160841   5.988616   3.004013   2.718326   2.478163
    23  C    6.076320   6.895255   3.988412   2.164038   1.527736
    24  H    7.198168   7.952146   5.461224   3.631419   2.967361
    25  O    6.549274   7.245917   4.877945   3.522093   3.100399
    26  H    6.425567   7.302504   4.443706   3.051527   2.147264
    27  O    5.041068   5.190405   4.303535   5.386636   5.819061
    28  H    5.025906   5.339567   4.008445   4.771649   5.079002
    29  H    5.163570   5.213077   4.766776   6.245493   6.604477
    30  O    4.177815   5.135419   2.839285   5.511996   4.980424
    31  H    3.223002   4.180526   2.060622   5.735573   5.360403
    32  H    4.579475   5.519061   3.516479   6.255210   5.686549
    33  Cu   4.105829   4.726753   2.130891   3.401951   3.737420
    34  Cl   6.064885   6.547267   4.269183   3.100334   3.894646
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539768   0.000000
    18  H    4.225666   2.376656   0.000000
    19  H    3.680167   3.532138   1.752219   0.000000
    20  C    1.208169   3.247283   3.421528   2.722470   0.000000
    21  H    3.160815   1.629315   3.427699   4.132338   2.892898
    22  N    2.677908   1.008251   2.740086   3.419695   2.421701
    23  C    2.384938   2.040870   2.142566   2.168607   1.513999
    24  H    2.987655   4.490996   3.769973   2.530344   1.900891
    25  O    2.173142   4.397904   4.046944   2.858689   1.306852
    26  H    3.150522   2.597605   2.454263   2.497408   2.121316
    27  O    2.813505   5.980698   6.798381   6.095126   3.915036
    28  H    2.005086   5.400297   6.081339   5.300664   3.028451
    29  H    3.489185   6.778973   7.600476   6.814731   4.526552
    30  O    4.225547   3.501318   5.119662   5.649881   4.020189
    31  H    4.057612   3.761722   5.609768   6.076208   4.130830
    32  H    5.170269   4.049079   5.683766   6.371202   4.936500
    33  Cu   2.252364   2.537882   4.277975   4.606298   2.923904
    34  Cl   3.900598   2.970497   4.174914   4.816382   4.344216
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017746   0.000000
    23  C    2.042229   1.469973   0.000000
    24  H    4.110984   3.819521   2.451293   0.000000
    25  O    3.969591   3.617747   2.426773   0.957465   0.000000
    26  H    2.208136   2.101315   1.085814   2.297229   2.605630
    27  O    5.650092   5.218048   5.174668   5.292936   4.338825
    28  H    5.001539   4.580043   4.371776   4.345355   3.389746
    29  H    6.291734   5.959118   5.872118   5.727290   4.773367
    30  O    1.923035   2.912295   3.564739   4.893864   4.792274
    31  H    2.220111   3.100256   3.919372   5.262203   4.989064
    32  H    2.618193   3.635890   4.350681   5.701891   5.677713
    33  Cu   2.537577   2.030113   2.957992   4.795586   4.200442
    34  Cl   4.024825   3.208962   3.995439   6.014451   5.546760
                   26         27         28         29         30
    26  H    0.000000
    27  O    5.956496   0.000000
    28  H    5.095706   0.957794   0.000000
    29  H    6.559579   0.952344   1.532417   0.000000
    30  O    3.273858   6.398943   5.762465   6.818258   0.000000
    31  H    3.851203   5.893189   5.360146   6.273138   0.956804
    32  H    3.961586   7.305259   6.694926   7.708334   0.952473
    33  Cu   3.838406   3.784296   3.452367   4.582742   3.892935
    34  Cl   4.997635   5.047990   4.898749   5.974964   5.741472
                   31         32         33         34
    31  H    0.000000
    32  H    1.530518   0.000000
    33  Cu   3.540565   4.670327   0.000000
    34  Cl   5.545103   6.385995   2.292342   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.39D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.329869    1.136630   -0.027720
      2          6           0        2.850300   -0.205368    0.433865
      3          6           0        3.760799   -0.796057   -0.641023
      4          1           0        3.214539   -0.954948   -1.564470
      5          1           0        4.147875   -1.746437   -0.292976
      6          1           0        4.603358   -0.145375   -0.842334
      7          7           0        1.688747   -1.065757    0.682996
      8          1           0        3.416237   -0.060236    1.349064
      9          1           0        1.429298   -1.020324    1.667387
     10          1           0        1.914953   -2.026662    0.479875
     11          8           0        3.116509    2.172372   -0.002956
     12          1           0        3.972297    1.990940    0.387278
     13          8           0        1.201545    1.260779   -0.457199
     14          1           0       -3.186602   -1.586075   -0.320989
     15          6           0       -3.685621   -0.649890   -0.542759
     16          8           0       -1.156881    0.231465    1.370031
     17          1           0       -1.798666   -0.188004   -2.085706
     18          1           0       -4.062312   -0.684385   -1.558441
     19          1           0       -4.533081   -0.536272    0.122842
     20          6           0       -2.244275    0.629431    1.025256
     21          1           0       -1.247444    1.270761   -1.613660
     22          7           0       -1.543599    0.357175   -1.276823
     23          6           0       -2.718079    0.524807   -0.408884
     24          1           0       -3.877448    1.454370    1.540632
     25          8           0       -3.058118    1.131237    1.916163
     26          1           0       -3.233471    1.445697   -0.664472
     27          8           0        0.629616   -0.640255    3.361097
     28          1           0       -0.131404   -0.148498    3.050624
     29          1           0        0.993237   -0.149127    4.091530
     30          8           0       -0.591247    3.076170   -1.702908
     31          1           0        0.277977    2.864344   -1.363711
     32          1           0       -0.456889    3.612015   -2.478810
     33         29           0        0.046091   -0.527816   -0.376248
     34         17           0       -0.393205   -2.636266   -1.161289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4499010      0.2921329      0.2677770
 Leave Link  202 at Thu May 13 06:33:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37896-102.74921 -39.75281 -34.83891 -34.82032
 Alpha  occ. eigenvalues --  -34.79863 -19.77700 -19.76981 -19.73311 -19.72180
 Alpha  occ. eigenvalues --  -19.69322 -19.69195 -14.84841 -14.84715 -10.78293
 Alpha  occ. eigenvalues --  -10.77493 -10.67281 -10.66940 -10.60302 -10.59913
 Alpha  occ. eigenvalues --   -9.82577  -7.47652  -7.47324  -7.47306  -4.78082
 Alpha  occ. eigenvalues --   -3.24513  -3.20890  -3.16553  -1.32054  -1.31131
 Alpha  occ. eigenvalues --   -1.22890  -1.21963  -1.16718  -1.16577  -1.08208
 Alpha  occ. eigenvalues --   -1.07902  -0.90755  -0.90327  -0.86799  -0.80161
 Alpha  occ. eigenvalues --   -0.79580  -0.76922  -0.76039  -0.66924  -0.66032
 Alpha  occ. eigenvalues --   -0.64769  -0.63892  -0.63139  -0.62663  -0.62406
 Alpha  occ. eigenvalues --   -0.61419  -0.60769  -0.59986  -0.59126  -0.58536
 Alpha  occ. eigenvalues --   -0.57759  -0.55729  -0.54496  -0.54066  -0.53986
 Alpha  occ. eigenvalues --   -0.52156  -0.51424  -0.49849  -0.49588  -0.49446
 Alpha  occ. eigenvalues --   -0.48076  -0.47731  -0.47485  -0.46510  -0.46235
 Alpha  occ. eigenvalues --   -0.44923  -0.44152  -0.43156  -0.42801  -0.41441
 Alpha  occ. eigenvalues --   -0.41236  -0.41176  -0.40337  -0.34684  -0.34519
 Alpha  occ. eigenvalues --   -0.34226
 Alpha virt. eigenvalues --   -0.00482   0.00223   0.00744   0.01481   0.01641
 Alpha virt. eigenvalues --    0.01883   0.02829   0.03523   0.04087   0.04672
 Alpha virt. eigenvalues --    0.05084   0.05379   0.05888   0.06441   0.06688
 Alpha virt. eigenvalues --    0.07060   0.07531   0.07811   0.08653   0.08844
 Alpha virt. eigenvalues --    0.09238   0.10023   0.10273   0.10663   0.10855
 Alpha virt. eigenvalues --    0.11071   0.11515   0.11942   0.12006   0.12915
 Alpha virt. eigenvalues --    0.13310   0.13523   0.14080   0.14394   0.14847
 Alpha virt. eigenvalues --    0.15068   0.15396   0.15761   0.15977   0.16452
 Alpha virt. eigenvalues --    0.16596   0.16751   0.16955   0.17552   0.17825
 Alpha virt. eigenvalues --    0.18030   0.18351   0.18549   0.19167   0.19408
 Alpha virt. eigenvalues --    0.20408   0.20723   0.21191   0.21864   0.22030
 Alpha virt. eigenvalues --    0.22351   0.22529   0.23114   0.23395   0.24110
 Alpha virt. eigenvalues --    0.24383   0.24629   0.24780   0.25331   0.25704
 Alpha virt. eigenvalues --    0.25863   0.26235   0.26411   0.26782   0.27091
 Alpha virt. eigenvalues --    0.27604   0.28052   0.28577   0.28761   0.29493
 Alpha virt. eigenvalues --    0.29747   0.30239   0.30877   0.31099   0.31436
 Alpha virt. eigenvalues --    0.31608   0.32132   0.32586   0.33052   0.33259
 Alpha virt. eigenvalues --    0.33358   0.34368   0.34630   0.35518   0.35710
 Alpha virt. eigenvalues --    0.35994   0.36530   0.37387   0.37951   0.38497
 Alpha virt. eigenvalues --    0.39287   0.39375   0.39627   0.40679   0.40964
 Alpha virt. eigenvalues --    0.42120   0.42609   0.43155   0.43378   0.44467
 Alpha virt. eigenvalues --    0.45242   0.45947   0.47179   0.47983   0.48869
 Alpha virt. eigenvalues --    0.49217   0.49900   0.50479   0.51230   0.52348
 Alpha virt. eigenvalues --    0.52784   0.53094   0.53446   0.55105   0.55404
 Alpha virt. eigenvalues --    0.57015   0.57089   0.57658   0.58255   0.59507
 Alpha virt. eigenvalues --    0.60217   0.60562   0.61182   0.61886   0.62126
 Alpha virt. eigenvalues --    0.63274   0.63927   0.65070   0.65407   0.65993
 Alpha virt. eigenvalues --    0.66781   0.68257   0.68769   0.69840   0.70841
 Alpha virt. eigenvalues --    0.71927   0.72270   0.72625   0.73024   0.73624
 Alpha virt. eigenvalues --    0.74024   0.76280   0.77042   0.78025   0.78589
 Alpha virt. eigenvalues --    0.78957   0.79247   0.80041   0.80922   0.81751
 Alpha virt. eigenvalues --    0.82708   0.83871   0.85330   0.85977   0.88549
 Alpha virt. eigenvalues --    0.90494   0.92113   0.92496   0.95037   0.98302
 Alpha virt. eigenvalues --    0.98985   1.00862   1.02536   1.02917   1.04670
 Alpha virt. eigenvalues --    1.05725   1.06568   1.07305   1.09226   1.09706
 Alpha virt. eigenvalues --    1.11123   1.13022   1.14058   1.14765   1.15277
 Alpha virt. eigenvalues --    1.16572   1.16865   1.17970   1.18719   1.19515
 Alpha virt. eigenvalues --    1.20433   1.21231   1.21724   1.23134   1.23259
 Alpha virt. eigenvalues --    1.24119   1.24909   1.27432   1.29225   1.29816
 Alpha virt. eigenvalues --    1.31141   1.31558   1.32447   1.34355   1.34725
 Alpha virt. eigenvalues --    1.37337   1.37911   1.38800   1.40130   1.41553
 Alpha virt. eigenvalues --    1.42848   1.44224   1.44994   1.47657   1.48792
 Alpha virt. eigenvalues --    1.49614   1.51020   1.52338   1.52989   1.54176
 Alpha virt. eigenvalues --    1.54443   1.55798   1.56543   1.57868   1.58891
 Alpha virt. eigenvalues --    1.59648   1.61138   1.62994   1.63493   1.64103
 Alpha virt. eigenvalues --    1.65597   1.67142   1.67660   1.68788   1.71394
 Alpha virt. eigenvalues --    1.72028   1.72138   1.72758   1.72843   1.74631
 Alpha virt. eigenvalues --    1.76179   1.76346   1.76741   1.77407   1.82038
 Alpha virt. eigenvalues --    1.83010   1.83869   1.84842   1.85678   1.86179
 Alpha virt. eigenvalues --    1.86798   1.88886   1.89910   1.91270   1.92589
 Alpha virt. eigenvalues --    1.93280   1.94612   1.95568   1.97830   1.98807
 Alpha virt. eigenvalues --    2.01548   2.03234   2.04514   2.06238   2.06983
 Alpha virt. eigenvalues --    2.08198   2.10379   2.11626   2.12201   2.13583
 Alpha virt. eigenvalues --    2.16094   2.16889   2.17282   2.18021   2.19732
 Alpha virt. eigenvalues --    2.20330   2.20762   2.22473   2.25631   2.26230
 Alpha virt. eigenvalues --    2.28829   2.29787   2.30895   2.32983   2.34478
 Alpha virt. eigenvalues --    2.34963   2.36845   2.38857   2.41676   2.42363
 Alpha virt. eigenvalues --    2.42674   2.46607   2.47418   2.48146   2.51230
 Alpha virt. eigenvalues --    2.56158   2.59931   2.61166   2.61477   2.62307
 Alpha virt. eigenvalues --    2.64312   2.64787   2.65315   2.65835   2.67505
 Alpha virt. eigenvalues --    2.68680   2.68769   2.69042   2.70653   2.71360
 Alpha virt. eigenvalues --    2.72022   2.72593   2.73330   2.78707   2.80220
 Alpha virt. eigenvalues --    2.81150   2.82546   2.83199   2.84169   2.85344
 Alpha virt. eigenvalues --    2.87042   2.88487   2.89013   2.94325   2.94859
 Alpha virt. eigenvalues --    2.96558   2.97599   2.98557   2.99810   3.02093
 Alpha virt. eigenvalues --    3.04198   3.04941   3.06508   3.09361   3.12430
 Alpha virt. eigenvalues --    3.13137   3.15207   3.15815   3.17639   3.18926
 Alpha virt. eigenvalues --    3.19406   3.23959   3.25872   3.26197   3.27200
 Alpha virt. eigenvalues --    3.29105   3.29951   3.33210   3.33256   3.36979
 Alpha virt. eigenvalues --    3.38438   3.41120   3.43335   3.45454   3.46646
 Alpha virt. eigenvalues --    3.47860   3.48273   3.48543   3.53593   3.65127
 Alpha virt. eigenvalues --    3.66417   3.70631   3.70998   3.81211   3.82801
 Alpha virt. eigenvalues --    3.88995   3.89511   3.94366   3.94560   3.96176
 Alpha virt. eigenvalues --    3.96836   4.01299   4.02009   4.04134   4.04481
 Alpha virt. eigenvalues --    4.05259   4.06145   4.08772   4.08950   4.09742
 Alpha virt. eigenvalues --    4.10985   4.15282   4.20946   4.21509   4.26987
 Alpha virt. eigenvalues --    4.27883   4.29979   4.34539   4.37426   4.47693
 Alpha virt. eigenvalues --    4.50123   4.92947   4.92967   4.99629   5.00455
 Alpha virt. eigenvalues --    5.15848   5.17887   5.23737   5.24404   5.25647
 Alpha virt. eigenvalues --    5.27086   5.49240   5.50068   5.59629   5.60558
 Alpha virt. eigenvalues --    5.66429   5.67074   5.83556   5.84960   5.89849
 Alpha virt. eigenvalues --    5.90289   6.12703   6.16028   7.62671   7.66709
 Alpha virt. eigenvalues --    7.69177   7.73443   7.79419  10.07022  10.16839
 Alpha virt. eigenvalues --   10.21622  10.32033  24.21603  24.22170  24.25643
 Alpha virt. eigenvalues --   24.28329  24.39506  24.40127  26.31024  26.51750
 Alpha virt. eigenvalues --   26.78370  32.99852  36.10341  36.12805  43.74765
 Alpha virt. eigenvalues --   43.78732  43.86282  50.48071  50.49200  50.52658
 Alpha virt. eigenvalues --   50.53152  50.60092  50.62312 185.52949 217.11771
 Alpha virt. eigenvalues --  982.32065
  Beta  occ. eigenvalues -- -325.37892-102.74845 -39.72363 -34.79809 -34.79301
  Beta  occ. eigenvalues --  -34.78931 -19.77699 -19.76982 -19.73188 -19.72155
  Beta  occ. eigenvalues --  -19.69323 -19.69196 -14.84629 -14.84507 -10.78294
  Beta  occ. eigenvalues --  -10.77490 -10.67285 -10.66946 -10.60303 -10.59913
  Beta  occ. eigenvalues --   -9.82501  -7.47395  -7.47279  -7.47263  -4.71606
  Beta  occ. eigenvalues --   -3.14118  -3.13383  -3.12530  -1.31984  -1.31117
  Beta  occ. eigenvalues --   -1.22730  -1.21928  -1.16718  -1.16577  -1.07861
  Beta  occ. eigenvalues --   -1.07577  -0.90649  -0.90232  -0.86216  -0.80120
  Beta  occ. eigenvalues --   -0.79565  -0.76778  -0.75993  -0.66260  -0.65733
  Beta  occ. eigenvalues --   -0.64372  -0.63733  -0.62791  -0.62497  -0.61652
  Beta  occ. eigenvalues --   -0.60812  -0.59625  -0.58858  -0.58366  -0.57674
  Beta  occ. eigenvalues --   -0.54249  -0.52753  -0.52229  -0.51822  -0.51070
  Beta  occ. eigenvalues --   -0.50958  -0.49649  -0.49612  -0.49250  -0.47817
  Beta  occ. eigenvalues --   -0.47650  -0.47271  -0.46514  -0.46330  -0.44894
  Beta  occ. eigenvalues --   -0.44231  -0.43618  -0.42356  -0.41999  -0.41200
  Beta  occ. eigenvalues --   -0.41010  -0.40161  -0.37373  -0.34280  -0.33978
  Beta virt. eigenvalues --   -0.04202  -0.00391   0.00246   0.00757   0.01485
  Beta virt. eigenvalues --    0.01646   0.01889   0.02841   0.03531   0.04106
  Beta virt. eigenvalues --    0.04681   0.05125   0.05457   0.05900   0.06444
  Beta virt. eigenvalues --    0.06697   0.07096   0.07536   0.07855   0.08662
  Beta virt. eigenvalues --    0.08854   0.09250   0.10066   0.10287   0.10732
  Beta virt. eigenvalues --    0.10872   0.11096   0.11544   0.12013   0.12057
  Beta virt. eigenvalues --    0.12934   0.13340   0.13553   0.14089   0.14434
  Beta virt. eigenvalues --    0.14857   0.15153   0.15410   0.15813   0.15997
  Beta virt. eigenvalues --    0.16551   0.16611   0.16791   0.16981   0.17575
  Beta virt. eigenvalues --    0.17840   0.18048   0.18370   0.18565   0.19200
  Beta virt. eigenvalues --    0.19421   0.20446   0.20750   0.21207   0.21882
  Beta virt. eigenvalues --    0.22098   0.22396   0.22561   0.23127   0.23432
  Beta virt. eigenvalues --    0.24277   0.24401   0.24670   0.24804   0.25374
  Beta virt. eigenvalues --    0.25778   0.25932   0.26283   0.26509   0.26866
  Beta virt. eigenvalues --    0.27147   0.27641   0.28090   0.28598   0.28795
  Beta virt. eigenvalues --    0.29512   0.29892   0.30292   0.30902   0.31131
  Beta virt. eigenvalues --    0.31479   0.31658   0.32175   0.32624   0.33067
  Beta virt. eigenvalues --    0.33278   0.33386   0.34389   0.34656   0.35567
  Beta virt. eigenvalues --    0.35749   0.36029   0.36552   0.37440   0.38018
  Beta virt. eigenvalues --    0.38591   0.39358   0.39484   0.39700   0.40709
  Beta virt. eigenvalues --    0.40990   0.42161   0.42673   0.43177   0.43426
  Beta virt. eigenvalues --    0.44534   0.45273   0.45975   0.47216   0.48071
  Beta virt. eigenvalues --    0.48958   0.49253   0.49952   0.50598   0.51270
  Beta virt. eigenvalues --    0.52408   0.52810   0.53174   0.53502   0.55209
  Beta virt. eigenvalues --    0.55504   0.57163   0.57208   0.57762   0.58380
  Beta virt. eigenvalues --    0.59592   0.60284   0.60609   0.61224   0.61925
  Beta virt. eigenvalues --    0.62152   0.63307   0.63990   0.65097   0.65432
  Beta virt. eigenvalues --    0.66034   0.66866   0.68275   0.68833   0.69861
  Beta virt. eigenvalues --    0.70939   0.72006   0.72297   0.72638   0.73076
  Beta virt. eigenvalues --    0.73675   0.74145   0.76326   0.77117   0.78118
  Beta virt. eigenvalues --    0.78666   0.78990   0.79285   0.80066   0.80961
  Beta virt. eigenvalues --    0.81789   0.82737   0.84549   0.85392   0.86008
  Beta virt. eigenvalues --    0.88642   0.90540   0.92203   0.92555   0.95078
  Beta virt. eigenvalues --    0.98490   0.99183   1.01138   1.02593   1.03029
  Beta virt. eigenvalues --    1.04784   1.05847   1.06676   1.07544   1.09389
  Beta virt. eigenvalues --    1.09820   1.11313   1.13121   1.14344   1.14906
  Beta virt. eigenvalues --    1.15301   1.16629   1.16914   1.18009   1.18761
  Beta virt. eigenvalues --    1.19543   1.20509   1.21261   1.21786   1.23234
  Beta virt. eigenvalues --    1.23596   1.24222   1.25012   1.27557   1.29272
  Beta virt. eigenvalues --    1.29936   1.31190   1.31618   1.32494   1.34448
  Beta virt. eigenvalues --    1.34799   1.37386   1.38058   1.38893   1.40382
  Beta virt. eigenvalues --    1.41589   1.42935   1.44286   1.45073   1.47709
  Beta virt. eigenvalues --    1.48817   1.49768   1.51053   1.52401   1.53046
  Beta virt. eigenvalues --    1.54222   1.54500   1.55900   1.56597   1.57897
  Beta virt. eigenvalues --    1.58929   1.59768   1.61289   1.63204   1.63576
  Beta virt. eigenvalues --    1.64170   1.66160   1.67192   1.67712   1.69027
  Beta virt. eigenvalues --    1.71421   1.72099   1.72208   1.72787   1.72942
  Beta virt. eigenvalues --    1.74685   1.76242   1.76392   1.76796   1.77490
  Beta virt. eigenvalues --    1.82260   1.83177   1.84046   1.84919   1.85750
  Beta virt. eigenvalues --    1.86436   1.86851   1.89017   1.90006   1.91360
  Beta virt. eigenvalues --    1.92648   1.93468   1.94841   1.95633   1.98009
  Beta virt. eigenvalues --    1.99439   2.01645   2.03367   2.04654   2.06589
  Beta virt. eigenvalues --    2.07054   2.08353   2.10590   2.11839   2.12409
  Beta virt. eigenvalues --    2.13909   2.16150   2.16937   2.17413   2.18067
  Beta virt. eigenvalues --    2.19813   2.20508   2.20916   2.22670   2.25717
  Beta virt. eigenvalues --    2.26410   2.28936   2.29921   2.31672   2.33093
  Beta virt. eigenvalues --    2.35021   2.36102   2.37182   2.39082   2.41749
  Beta virt. eigenvalues --    2.42495   2.43923   2.47022   2.47614   2.48562
  Beta virt. eigenvalues --    2.51874   2.56289   2.60051   2.61193   2.61538
  Beta virt. eigenvalues --    2.62374   2.64559   2.64863   2.65488   2.65951
  Beta virt. eigenvalues --    2.67675   2.68731   2.68836   2.69108   2.70826
  Beta virt. eigenvalues --    2.71500   2.72103   2.72747   2.73423   2.78842
  Beta virt. eigenvalues --    2.80272   2.81220   2.82582   2.83291   2.84286
  Beta virt. eigenvalues --    2.85462   2.87267   2.88539   2.89094   2.94399
  Beta virt. eigenvalues --    2.94940   2.96618   2.97627   2.98665   2.99954
  Beta virt. eigenvalues --    3.02161   3.04277   3.05037   3.06742   3.09518
  Beta virt. eigenvalues --    3.12530   3.13238   3.15229   3.15843   3.17680
  Beta virt. eigenvalues --    3.18964   3.19609   3.23986   3.25925   3.26217
  Beta virt. eigenvalues --    3.27229   3.29152   3.29988   3.33236   3.33290
  Beta virt. eigenvalues --    3.37058   3.38505   3.41191   3.43403   3.45545
  Beta virt. eigenvalues --    3.46706   3.47891   3.48299   3.48562   3.53730
  Beta virt. eigenvalues --    3.65241   3.66481   3.70708   3.71096   3.81278
  Beta virt. eigenvalues --    3.82863   3.89000   3.89519   3.94389   3.94568
  Beta virt. eigenvalues --    3.96230   3.96890   4.01877   4.02549   4.04951
  Beta virt. eigenvalues --    4.05231   4.06646   4.07997   4.09042   4.09660
  Beta virt. eigenvalues --    4.12066   4.14308   4.20253   4.21067   4.21988
  Beta virt. eigenvalues --    4.27312   4.28110   4.31390   4.35089   4.37557
  Beta virt. eigenvalues --    4.48127   4.50594   4.93068   4.93088   4.99733
  Beta virt. eigenvalues --    5.00564   5.15847   5.17890   5.23741   5.24407
  Beta virt. eigenvalues --    5.25732   5.27108   5.49383   5.50154   5.59651
  Beta virt. eigenvalues --    5.60582   5.66440   5.67107   5.83596   5.84997
  Beta virt. eigenvalues --    5.89853   5.90293   6.12753   6.16090   7.64694
  Beta virt. eigenvalues --    7.68500   7.70875   7.75287   7.90106  10.07175
  Beta virt. eigenvalues --   10.19237  10.24492  10.35621  24.21600  24.22168
  Beta virt. eigenvalues --   24.25642  24.28330  24.39506  24.40126  26.31063
  Beta virt. eigenvalues --   26.51789  26.78543  33.02681  36.10518  36.12983
  Beta virt. eigenvalues --   43.76647  43.80942  43.89043  50.48085  50.49209
  Beta virt. eigenvalues --   50.52658  50.53152  50.60153  50.62348 185.53950
  Beta virt. eigenvalues --  217.11827 982.32254
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.180384  -4.498903   0.298067  -0.033973   0.046001  -0.086673
     2  C   -4.498903  13.565308  -1.537756   0.075198  -0.066132  -0.063016
     3  C    0.298067  -1.537756   6.318339   0.309021   0.381243   0.489938
     4  H   -0.033973   0.075198   0.309021   0.563099  -0.042630  -0.044696
     5  H    0.046001  -0.066132   0.381243  -0.042630   0.517994  -0.017104
     6  H   -0.086673  -0.063016   0.489938  -0.044696  -0.017104   0.513928
     7  N    0.723022  -1.905031   0.445019  -0.022970   0.009590   0.030848
     8  H   -0.233488   0.790594  -0.141385   0.020200  -0.017105  -0.014281
     9  H    0.044062  -0.050351  -0.015444   0.005824   0.010424  -0.001594
    10  H   -0.056931   0.026361   0.050243  -0.012137  -0.018191   0.001932
    11  O    0.084726   0.284068  -0.048178  -0.007494  -0.001948   0.018268
    12  H    0.191640  -0.191357   0.011037   0.002009   0.001901  -0.000478
    13  O    0.337753  -0.123332  -0.026417   0.018976  -0.002260  -0.001927
    14  H    0.005265  -0.008563  -0.000735  -0.000900   0.000207  -0.000113
    15  C    0.009351  -0.005445  -0.000234  -0.000012   0.000337  -0.000106
    16  O    0.048814  -0.046080   0.001506   0.000700   0.000413  -0.000263
    17  H   -0.004541   0.013685  -0.005640   0.001288   0.000563  -0.000199
    18  H   -0.001175  -0.000440   0.000416   0.000029  -0.000026   0.000018
    19  H    0.000631   0.000024  -0.000097   0.000047   0.000007  -0.000002
    20  C    0.152733  -0.075216  -0.007600  -0.000781   0.000746  -0.001156
    21  H   -0.001153  -0.004976   0.005363  -0.000422  -0.000260  -0.000016
    22  N    0.238644  -0.238885   0.003433  -0.006199   0.001942  -0.002109
    23  C   -0.128311   0.045175   0.012381  -0.000845  -0.001178   0.001389
    24  H    0.001499  -0.001637   0.000074  -0.000023   0.000011  -0.000006
    25  O    0.001124  -0.001706   0.000061   0.000030   0.000013  -0.000007
    26  H   -0.007240   0.005811  -0.000481   0.000074  -0.000067   0.000049
    27  O    0.027264  -0.044438   0.015527  -0.000434   0.000860   0.000163
    28  H   -0.017023   0.023431  -0.004041   0.000450  -0.000969   0.000083
    29  H    0.011812  -0.017866   0.001594  -0.000097   0.000015  -0.000072
    30  O   -0.007120   0.003476  -0.000141   0.000105  -0.000091   0.000060
    31  H    0.046337  -0.050217  -0.005118   0.001414   0.000211  -0.001213
    32  H   -0.001614  -0.000589   0.001634  -0.000063   0.000010   0.000104
    33  Cu  -0.713411   0.318441  -0.043970  -0.027479  -0.000734  -0.004625
    34  Cl  -0.208992   0.265020  -0.009575   0.018052  -0.005473   0.001809
               7          8          9         10         11         12
     1  C    0.723022  -0.233488   0.044062  -0.056931   0.084726   0.191640
     2  C   -1.905031   0.790594  -0.050351   0.026361   0.284068  -0.191357
     3  C    0.445019  -0.141385  -0.015444   0.050243  -0.048178   0.011037
     4  H   -0.022970   0.020200   0.005824  -0.012137  -0.007494   0.002009
     5  H    0.009590  -0.017105   0.010424  -0.018191  -0.001948   0.001901
     6  H    0.030848  -0.014281  -0.001594   0.001932   0.018268  -0.000478
     7  N    7.915888  -0.159391   0.225346   0.223216  -0.014945   0.013733
     8  H   -0.159391   0.466833  -0.012351   0.007990   0.011706  -0.015767
     9  H    0.225346  -0.012351   0.404077  -0.056859  -0.004037   0.004625
    10  H    0.223216   0.007990  -0.056859   0.449868   0.002380  -0.002051
    11  O   -0.014945   0.011706  -0.004037   0.002380   7.733178   0.215924
    12  H    0.013733  -0.015767   0.004625  -0.002051   0.215924   0.425348
    13  O    0.000545   0.008424   0.000736  -0.003087  -0.092847   0.013156
    14  H    0.000823  -0.000484   0.000891  -0.000225   0.000007   0.000013
    15  C    0.010720  -0.001149   0.007601  -0.004858   0.000175   0.000164
    16  O   -0.009143  -0.001928  -0.009437  -0.000029   0.000118   0.000603
    17  H   -0.004692   0.000096   0.004780  -0.006001  -0.000412   0.000055
    18  H    0.000930   0.000022  -0.000359   0.000316   0.000027  -0.000006
    19  H   -0.000183  -0.000033   0.000566  -0.000329  -0.000011   0.000007
    20  C    0.058028  -0.007412   0.007804  -0.000162   0.002502   0.002992
    21  H    0.015784  -0.000064  -0.002165   0.002337   0.000621   0.000526
    22  N   -0.003443  -0.010014   0.009031   0.005929  -0.001559   0.001806
    23  C   -0.100892   0.005628  -0.005322   0.010664  -0.003539  -0.002539
    24  H    0.000037  -0.000091   0.000472  -0.000008   0.000015   0.000020
    25  O   -0.000925  -0.000094   0.000522  -0.000191   0.000033   0.000009
    26  H   -0.002772   0.000452  -0.000288   0.000221  -0.000163  -0.000145
    27  O    0.087398   0.005036  -0.040606  -0.006021  -0.000903   0.000264
    28  H   -0.004696   0.005096  -0.006582   0.005687   0.001334  -0.000575
    29  H    0.003198  -0.002944  -0.001183   0.000844  -0.000331   0.000227
    30  O   -0.000378  -0.000069  -0.001292   0.000720  -0.000599   0.000165
    31  H   -0.006489  -0.000575   0.001925  -0.000966  -0.010796   0.003073
    32  H    0.000455  -0.000123   0.000082   0.000034   0.000942  -0.000268
    33  Cu  -0.429075   0.011153   0.034692   0.089793  -0.005684  -0.020987
    34  Cl  -0.184878   0.010092   0.010874   0.043272  -0.000031  -0.001108
              13         14         15         16         17         18
     1  C    0.337753   0.005265   0.009351   0.048814  -0.004541  -0.001175
     2  C   -0.123332  -0.008563  -0.005445  -0.046080   0.013685  -0.000440
     3  C   -0.026417  -0.000735  -0.000234   0.001506  -0.005640   0.000416
     4  H    0.018976  -0.000900  -0.000012   0.000700   0.001288   0.000029
     5  H   -0.002260   0.000207   0.000337   0.000413   0.000563  -0.000026
     6  H   -0.001927  -0.000113  -0.000106  -0.000263  -0.000199   0.000018
     7  N    0.000545   0.000823   0.010720  -0.009143  -0.004692   0.000930
     8  H    0.008424  -0.000484  -0.001149  -0.001928   0.000096   0.000022
     9  H    0.000736   0.000891   0.007601  -0.009437   0.004780  -0.000359
    10  H   -0.003087  -0.000225  -0.004858  -0.000029  -0.006001   0.000316
    11  O   -0.092847   0.000007   0.000175   0.000118  -0.000412   0.000027
    12  H    0.013156   0.000013   0.000164   0.000603   0.000055  -0.000006
    13  O    7.939203   0.000209   0.000477  -0.021822  -0.007954   0.000748
    14  H    0.000209   0.574426   0.306843   0.006234  -0.008105  -0.044931
    15  C    0.000477   0.306843   6.125651  -0.051321   0.034076   0.374782
    16  O   -0.021822   0.006234  -0.051321   8.013372  -0.004936  -0.000505
    17  H   -0.007954  -0.008105   0.034076  -0.004936   0.454745  -0.016246
    18  H    0.000748  -0.044931   0.374782  -0.000505  -0.016246   0.528673
    19  H   -0.000229  -0.050357   0.489274  -0.003628   0.004406  -0.019059
    20  C    0.026094  -0.006232   0.339034   0.424235  -0.087738   0.045854
    21  H    0.003250   0.003520   0.000919  -0.005555  -0.056878   0.007952
    22  N   -0.039135   0.007225   0.350976   0.030783   0.195513   0.008876
    23  C   -0.034731   0.052816  -1.286692  -0.122829   0.112753  -0.063803
    24  H    0.000415   0.003789  -0.003799   0.013719  -0.001959   0.002254
    25  O   -0.000086  -0.006844  -0.066306  -0.099350   0.002356  -0.002846
    26  H   -0.001785   0.014935  -0.131918   0.004761   0.008527  -0.013871
    27  O    0.002575   0.000305  -0.002440   0.009577   0.000463  -0.000143
    28  H    0.000375   0.000672  -0.002377   0.003156  -0.002245   0.000656
    29  H    0.000306   0.000067  -0.000144  -0.002153   0.000038  -0.000026
    30  O    0.022588  -0.000529   0.007993   0.004702  -0.022842   0.001784
    31  H    0.001654   0.000040  -0.003548   0.000276   0.006943  -0.000271
    32  H   -0.004598   0.000078  -0.000176  -0.000218   0.000433  -0.000039
    33  Cu   0.227137  -0.045119   0.011241   0.135750   0.088117  -0.005504
    34  Cl  -0.001935   0.039006  -0.025217  -0.033560   0.052017  -0.001230
              19         20         21         22         23         24
     1  C    0.000631   0.152733  -0.001153   0.238644  -0.128311   0.001499
     2  C    0.000024  -0.075216  -0.004976  -0.238885   0.045175  -0.001637
     3  C   -0.000097  -0.007600   0.005363   0.003433   0.012381   0.000074
     4  H    0.000047  -0.000781  -0.000422  -0.006199  -0.000845  -0.000023
     5  H    0.000007   0.000746  -0.000260   0.001942  -0.001178   0.000011
     6  H   -0.000002  -0.001156  -0.000016  -0.002109   0.001389  -0.000006
     7  N   -0.000183   0.058028   0.015784  -0.003443  -0.100892   0.000037
     8  H   -0.000033  -0.007412  -0.000064  -0.010014   0.005628  -0.000091
     9  H    0.000566   0.007804  -0.002165   0.009031  -0.005322   0.000472
    10  H   -0.000329  -0.000162   0.002337   0.005929   0.010664  -0.000008
    11  O   -0.000011   0.002502   0.000621  -0.001559  -0.003539   0.000015
    12  H    0.000007   0.002992   0.000526   0.001806  -0.002539   0.000020
    13  O   -0.000229   0.026094   0.003250  -0.039135  -0.034731   0.000415
    14  H   -0.050357  -0.006232   0.003520   0.007225   0.052816   0.003789
    15  C    0.489274   0.339034   0.000919   0.350976  -1.286692  -0.003799
    16  O   -0.003628   0.424235  -0.005555   0.030783  -0.122829   0.013719
    17  H    0.004406  -0.087738  -0.056878   0.195513   0.112753  -0.001959
    18  H   -0.019059   0.045854   0.007952   0.008876  -0.063803   0.002254
    19  H    0.521252  -0.062712  -0.000724   0.030788  -0.087472  -0.002040
    20  C   -0.062712   7.934192   0.099232   0.571112  -3.355349   0.161516
    21  H   -0.000724   0.099232   0.398019   0.250685  -0.164598   0.004295
    22  N    0.030788   0.571112   0.250685   8.047034  -1.702775   0.006529
    23  C   -0.087472  -3.355349  -0.164598  -1.702775  12.083242  -0.144920
    24  H   -0.002040   0.161516   0.004295   0.006529  -0.144920   0.430787
    25  O    0.020792   0.119332  -0.004714  -0.012404   0.246130   0.211627
    26  H   -0.018920  -0.217694  -0.004442  -0.176227   0.782401  -0.011240
    27  O    0.000210  -0.019158  -0.000890  -0.002737   0.027416  -0.000134
    28  H   -0.001624   0.030138   0.003367  -0.009072  -0.055716   0.003212
    29  H    0.000067  -0.003806  -0.000094   0.000907   0.005207  -0.000226
    30  O   -0.000217   0.044747   0.037167   0.032197  -0.083217   0.000241
    31  H    0.000441  -0.018602  -0.011941  -0.001971   0.037292   0.000039
    32  H   -0.000097  -0.007390  -0.008634  -0.002246   0.012439  -0.000001
    33  Cu   0.007350  -0.498623   0.044387  -0.598082   0.299938  -0.013054
    34  Cl  -0.001883  -0.076805  -0.005276  -0.174006   0.153343   0.000702
              25         26         27         28         29         30
     1  C    0.001124  -0.007240   0.027264  -0.017023   0.011812  -0.007120
     2  C   -0.001706   0.005811  -0.044438   0.023431  -0.017866   0.003476
     3  C    0.000061  -0.000481   0.015527  -0.004041   0.001594  -0.000141
     4  H    0.000030   0.000074  -0.000434   0.000450  -0.000097   0.000105
     5  H    0.000013  -0.000067   0.000860  -0.000969   0.000015  -0.000091
     6  H   -0.000007   0.000049   0.000163   0.000083  -0.000072   0.000060
     7  N   -0.000925  -0.002772   0.087398  -0.004696   0.003198  -0.000378
     8  H   -0.000094   0.000452   0.005036   0.005096  -0.002944  -0.000069
     9  H    0.000522  -0.000288  -0.040606  -0.006582  -0.001183  -0.001292
    10  H   -0.000191   0.000221  -0.006021   0.005687   0.000844   0.000720
    11  O    0.000033  -0.000163  -0.000903   0.001334  -0.000331  -0.000599
    12  H    0.000009  -0.000145   0.000264  -0.000575   0.000227   0.000165
    13  O   -0.000086  -0.001785   0.002575   0.000375   0.000306   0.022588
    14  H   -0.006844   0.014935   0.000305   0.000672   0.000067  -0.000529
    15  C   -0.066306  -0.131918  -0.002440  -0.002377  -0.000144   0.007993
    16  O   -0.099350   0.004761   0.009577   0.003156  -0.002153   0.004702
    17  H    0.002356   0.008527   0.000463  -0.002245   0.000038  -0.022842
    18  H   -0.002846  -0.013871  -0.000143   0.000656  -0.000026   0.001784
    19  H    0.020792  -0.018920   0.000210  -0.001624   0.000067  -0.000217
    20  C    0.119332  -0.217694  -0.019158   0.030138  -0.003806   0.044747
    21  H   -0.004714  -0.004442  -0.000890   0.003367  -0.000094   0.037167
    22  N   -0.012404  -0.176227  -0.002737  -0.009072   0.000907   0.032197
    23  C    0.246130   0.782401   0.027416  -0.055716   0.005207  -0.083217
    24  H    0.211627  -0.011240  -0.000134   0.003212  -0.000226   0.000241
    25  O    7.753444   0.013279  -0.000278  -0.009936   0.000726  -0.000437
    26  H    0.013279   0.454813   0.001047  -0.001126   0.000092  -0.005675
    27  O   -0.000278   0.001047   8.006812   0.292582   0.304329  -0.000138
    28  H   -0.009936  -0.001126   0.292582   0.406154  -0.008427   0.000191
    29  H    0.000726   0.000092   0.304329  -0.008427   0.403100   0.000009
    30  O   -0.000437  -0.005675  -0.000138   0.000191   0.000009   8.076656
    31  H   -0.000094   0.000934   0.000316  -0.000365   0.000139   0.273034
    32  H    0.000124   0.001307  -0.000003  -0.000009  -0.000008   0.286799
    33  Cu  -0.000360   0.023887  -0.063483   0.015178   0.003381  -0.039115
    34  Cl  -0.000330   0.005903   0.000728   0.003424  -0.001078   0.000527
              31         32         33         34
     1  C    0.046337  -0.001614  -0.713411  -0.208992
     2  C   -0.050217  -0.000589   0.318441   0.265020
     3  C   -0.005118   0.001634  -0.043970  -0.009575
     4  H    0.001414  -0.000063  -0.027479   0.018052
     5  H    0.000211   0.000010  -0.000734  -0.005473
     6  H   -0.001213   0.000104  -0.004625   0.001809
     7  N   -0.006489   0.000455  -0.429075  -0.184878
     8  H   -0.000575  -0.000123   0.011153   0.010092
     9  H    0.001925   0.000082   0.034692   0.010874
    10  H   -0.000966   0.000034   0.089793   0.043272
    11  O   -0.010796   0.000942  -0.005684  -0.000031
    12  H    0.003073  -0.000268  -0.020987  -0.001108
    13  O    0.001654  -0.004598   0.227137  -0.001935
    14  H    0.000040   0.000078  -0.045119   0.039006
    15  C   -0.003548  -0.000176   0.011241  -0.025217
    16  O    0.000276  -0.000218   0.135750  -0.033560
    17  H    0.006943   0.000433   0.088117   0.052017
    18  H   -0.000271  -0.000039  -0.005504  -0.001230
    19  H    0.000441  -0.000097   0.007350  -0.001883
    20  C   -0.018602  -0.007390  -0.498623  -0.076805
    21  H   -0.011941  -0.008634   0.044387  -0.005276
    22  N   -0.001971  -0.002246  -0.598082  -0.174006
    23  C    0.037292   0.012439   0.299938   0.153343
    24  H    0.000039  -0.000001  -0.013054   0.000702
    25  O   -0.000094   0.000124  -0.000360  -0.000330
    26  H    0.000934   0.001307   0.023887   0.005903
    27  O    0.000316  -0.000003  -0.063483   0.000728
    28  H   -0.000365  -0.000009   0.015178   0.003424
    29  H    0.000139  -0.000008   0.003381  -0.001078
    30  O    0.273034   0.286799  -0.039115   0.000527
    31  H    0.405919  -0.007377  -0.010997  -0.000024
    32  H   -0.007377   0.399022   0.007414   0.000007
    33  Cu  -0.010997   0.007414  30.479293   0.150327
    34  Cl  -0.000024   0.000007   0.150327  17.662068
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.019500   0.034610  -0.006235   0.000113  -0.001348   0.000381
     2  C    0.034610  -0.057286   0.013113  -0.000737   0.001919  -0.001345
     3  C   -0.006235   0.013113  -0.008764   0.000554  -0.000390   0.000390
     4  H    0.000113  -0.000737   0.000554  -0.000208   0.000154   0.000005
     5  H   -0.001348   0.001919  -0.000390   0.000154  -0.000222   0.000200
     6  H    0.000381  -0.001345   0.000390   0.000005   0.000200  -0.000069
     7  N    0.014138  -0.021932  -0.003067  -0.000049   0.000275  -0.000348
     8  H    0.002029  -0.001565   0.000563  -0.000130   0.000175  -0.000110
     9  H   -0.002692   0.003260   0.000129   0.000018   0.000118   0.000058
    10  H    0.000847  -0.001144   0.000966  -0.000187  -0.000186  -0.000010
    11  O   -0.002919   0.000097   0.000466   0.000166   0.000078   0.000149
    12  H   -0.000563   0.002469  -0.000946   0.000006  -0.000097  -0.000085
    13  O   -0.009973   0.007063  -0.000682   0.000436   0.000218   0.000102
    14  H    0.000530  -0.000501   0.000009  -0.000031  -0.000007  -0.000004
    15  C   -0.000485   0.000744  -0.000078   0.000060  -0.000008   0.000003
    16  O   -0.003492   0.003604  -0.000066   0.000101   0.000011   0.000017
    17  H    0.000274  -0.000176   0.000164  -0.000070  -0.000010   0.000007
    18  H   -0.000093   0.000036  -0.000005   0.000010   0.000003   0.000000
    19  H   -0.000035   0.000040   0.000001   0.000000  -0.000001   0.000000
    20  C    0.000594  -0.000736   0.000119  -0.000047  -0.000015  -0.000007
    21  H   -0.000859   0.000430  -0.000398   0.000107   0.000016  -0.000020
    22  N    0.001156   0.001908   0.000816  -0.000365  -0.000159   0.000076
    23  C   -0.000446  -0.000309   0.000491  -0.000155   0.000027   0.000018
    24  H    0.000018  -0.000029   0.000001   0.000000   0.000000   0.000000
    25  O   -0.000070   0.000040  -0.000003   0.000003   0.000001   0.000000
    26  H    0.000059  -0.000138   0.000048  -0.000012   0.000002   0.000001
    27  O   -0.000630   0.000914  -0.000192   0.000023  -0.000014   0.000001
    28  H    0.000350  -0.000763   0.000057   0.000003   0.000025  -0.000004
    29  H   -0.000073   0.000133  -0.000001  -0.000001  -0.000009   0.000002
    30  O    0.000212   0.000099  -0.000027   0.000003  -0.000004   0.000000
    31  H   -0.001403   0.000638   0.000132   0.000014   0.000010   0.000024
    32  H    0.000084  -0.000081  -0.000005  -0.000001  -0.000001  -0.000002
    33  Cu   0.006951   0.004548   0.003716  -0.000754  -0.001294   0.000441
    34  Cl  -0.005981   0.004339   0.000016   0.000658   0.000513   0.000049
               7          8          9         10         11         12
     1  C    0.014138   0.002029  -0.002692   0.000847  -0.002919  -0.000563
     2  C   -0.021932  -0.001565   0.003260  -0.001144   0.000097   0.002469
     3  C   -0.003067   0.000563   0.000129   0.000966   0.000466  -0.000946
     4  H   -0.000049  -0.000130   0.000018  -0.000187   0.000166   0.000006
     5  H    0.000275   0.000175   0.000118  -0.000186   0.000078  -0.000097
     6  H   -0.000348  -0.000110   0.000058  -0.000010   0.000149  -0.000085
     7  N    0.116831  -0.002299   0.000046   0.001419  -0.000516   0.000212
     8  H   -0.002299   0.001438   0.000113  -0.000083  -0.000094   0.000412
     9  H    0.000046   0.000113  -0.003128  -0.000337   0.000240  -0.000137
    10  H    0.001419  -0.000083  -0.000337  -0.002969  -0.000102   0.000046
    11  O   -0.000516  -0.000094   0.000240  -0.000102   0.001768  -0.000963
    12  H    0.000212   0.000412  -0.000137   0.000046  -0.000963   0.000714
    13  O   -0.015673   0.000312   0.001159  -0.000644   0.001026  -0.000426
    14  H    0.000233  -0.000027  -0.000226   0.000124  -0.000005   0.000003
    15  C    0.000718   0.000050   0.000212  -0.000022  -0.000011  -0.000006
    16  O   -0.001338   0.000258   0.000514  -0.000307   0.000017  -0.000040
    17  H    0.000292  -0.000013  -0.000109   0.000029   0.000000   0.000003
    18  H   -0.000175   0.000002   0.000053  -0.000031   0.000002   0.000000
    19  H    0.000051   0.000002  -0.000012   0.000007   0.000000   0.000000
    20  C    0.002266  -0.000055  -0.000553   0.000155  -0.000093  -0.000004
    21  H   -0.001159   0.000045   0.000130  -0.000056   0.000009  -0.000026
    22  N    0.012930  -0.000022  -0.001305   0.000415  -0.000161  -0.000009
    23  C   -0.001832  -0.000015  -0.000534  -0.000176   0.000136   0.000002
    24  H   -0.000010  -0.000002  -0.000014   0.000001   0.000001   0.000000
    25  O   -0.000055   0.000007   0.000080  -0.000015   0.000001   0.000000
    26  H   -0.000137  -0.000010  -0.000027  -0.000004   0.000022   0.000001
    27  O    0.000230   0.000197   0.000240  -0.000033   0.000001  -0.000018
    28  H   -0.001214  -0.000127   0.000430   0.000008   0.000035   0.000009
    29  H    0.000176   0.000018  -0.000057   0.000007  -0.000013  -0.000002
    30  O    0.000197   0.000007  -0.000016   0.000015  -0.000073  -0.000004
    31  H   -0.000288   0.000029   0.000061  -0.000045   0.000234  -0.000039
    32  H    0.000010  -0.000003  -0.000004   0.000003  -0.000005   0.000004
    33  Cu   0.003848   0.000377  -0.005128   0.000372  -0.000490   0.000382
    34  Cl  -0.023863   0.000201   0.003327  -0.001910   0.000135  -0.000008
              13         14         15         16         17         18
     1  C   -0.009973   0.000530  -0.000485  -0.003492   0.000274  -0.000093
     2  C    0.007063  -0.000501   0.000744   0.003604  -0.000176   0.000036
     3  C   -0.000682   0.000009  -0.000078  -0.000066   0.000164  -0.000005
     4  H    0.000436  -0.000031   0.000060   0.000101  -0.000070   0.000010
     5  H    0.000218  -0.000007  -0.000008   0.000011  -0.000010   0.000003
     6  H    0.000102  -0.000004   0.000003   0.000017   0.000007   0.000000
     7  N   -0.015673   0.000233   0.000718  -0.001338   0.000292  -0.000175
     8  H    0.000312  -0.000027   0.000050   0.000258  -0.000013   0.000002
     9  H    0.001159  -0.000226   0.000212   0.000514  -0.000109   0.000053
    10  H   -0.000644   0.000124  -0.000022  -0.000307   0.000029  -0.000031
    11  O    0.001026  -0.000005  -0.000011   0.000017   0.000000   0.000002
    12  H   -0.000426   0.000003  -0.000006  -0.000040   0.000003   0.000000
    13  O    0.057529  -0.000249   0.000045   0.002093   0.000010   0.000096
    14  H   -0.000249   0.000753   0.001629   0.000216  -0.000120  -0.000568
    15  C    0.000045   0.001629  -0.004552  -0.002610   0.001178  -0.000515
    16  O    0.002093   0.000216  -0.002610   0.006385   0.000278  -0.000024
    17  H    0.000010  -0.000120   0.001178   0.000278  -0.003626   0.000074
    18  H    0.000096  -0.000568  -0.000515  -0.000024   0.000074   0.000301
    19  H    0.000004   0.000016   0.000649   0.000012  -0.000054   0.000091
    20  C   -0.000970   0.002088   0.001805   0.000389   0.000326  -0.000795
    21  H   -0.000350  -0.000204  -0.000491  -0.000113   0.000787   0.000014
    22  N   -0.007914   0.003766  -0.000845  -0.007202  -0.001615  -0.000076
    23  C    0.001866  -0.005279   0.003295   0.007919  -0.002670   0.001669
    24  H   -0.000001   0.000076   0.000000   0.000081   0.000016  -0.000061
    25  O    0.000099  -0.000284   0.000325  -0.000167  -0.000018   0.000144
    26  H    0.000196  -0.000177  -0.000374   0.000605  -0.000234  -0.000039
    27  O   -0.000016  -0.000032   0.000004   0.000048   0.000004   0.000006
    28  H    0.000186  -0.000018  -0.000009   0.000065   0.000012   0.000001
    29  H   -0.000051   0.000012  -0.000016  -0.000068   0.000000  -0.000001
    30  O   -0.000338   0.000061  -0.000049  -0.000146   0.000126  -0.000049
    31  H    0.000700  -0.000046  -0.000054   0.000077  -0.000119   0.000051
    32  H   -0.000040  -0.000002   0.000007   0.000008  -0.000004  -0.000004
    33  Cu  -0.023613   0.000785   0.002207  -0.005465   0.001297  -0.001093
    34  Cl   0.005605  -0.002091  -0.002198   0.002636  -0.000179   0.000873
              19         20         21         22         23         24
     1  C   -0.000035   0.000594  -0.000859   0.001156  -0.000446   0.000018
     2  C    0.000040  -0.000736   0.000430   0.001908  -0.000309  -0.000029
     3  C    0.000001   0.000119  -0.000398   0.000816   0.000491   0.000001
     4  H    0.000000  -0.000047   0.000107  -0.000365  -0.000155   0.000000
     5  H   -0.000001  -0.000015   0.000016  -0.000159   0.000027   0.000000
     6  H    0.000000  -0.000007  -0.000020   0.000076   0.000018   0.000000
     7  N    0.000051   0.002266  -0.001159   0.012930  -0.001832  -0.000010
     8  H    0.000002  -0.000055   0.000045  -0.000022  -0.000015  -0.000002
     9  H   -0.000012  -0.000553   0.000130  -0.001305  -0.000534  -0.000014
    10  H    0.000007   0.000155  -0.000056   0.000415  -0.000176   0.000001
    11  O    0.000000  -0.000093   0.000009  -0.000161   0.000136   0.000001
    12  H    0.000000  -0.000004  -0.000026  -0.000009   0.000002   0.000000
    13  O    0.000004  -0.000970  -0.000350  -0.007914   0.001866  -0.000001
    14  H    0.000016   0.002088  -0.000204   0.003766  -0.005279   0.000076
    15  C    0.000649   0.001805  -0.000491  -0.000845   0.003295   0.000000
    16  O    0.000012   0.000389  -0.000113  -0.007202   0.007919   0.000081
    17  H   -0.000054   0.000326   0.000787  -0.001615  -0.002670   0.000016
    18  H    0.000091  -0.000795   0.000014  -0.000076   0.001669  -0.000061
    19  H   -0.000164   0.000371   0.000052  -0.000135  -0.001281  -0.000021
    20  C    0.000371  -0.000979  -0.000248  -0.000120  -0.003372   0.000463
    21  H    0.000052  -0.000248  -0.004029   0.004881   0.002645  -0.000044
    22  N   -0.000135  -0.000120   0.004881   0.107685  -0.016254   0.000126
    23  C   -0.001281  -0.003372   0.002645  -0.016254  -0.006900  -0.000284
    24  H   -0.000021   0.000463  -0.000044   0.000126  -0.000284   0.000483
    25  O    0.000019  -0.000039   0.000073   0.000157  -0.000006  -0.000610
    26  H   -0.000078  -0.000410   0.000010  -0.001710   0.002139   0.000117
    27  O   -0.000002  -0.000129  -0.000014  -0.000039   0.000075  -0.000004
    28  H    0.000014  -0.000100  -0.000029  -0.000005   0.000696  -0.000011
    29  H   -0.000001   0.000011   0.000000   0.000000  -0.000017   0.000002
    30  O   -0.000001   0.000213  -0.000188   0.000354   0.000147   0.000003
    31  H   -0.000007  -0.000362   0.000654  -0.001868   0.000206  -0.000004
    32  H    0.000002   0.000057  -0.000060   0.000306  -0.000103   0.000000
    33  Cu   0.000483   0.009293  -0.006013   0.014699  -0.004581   0.000083
    34  Cl  -0.000121  -0.005729   0.001271  -0.026504   0.013329   0.000002
              25         26         27         28         29         30
     1  C   -0.000070   0.000059  -0.000630   0.000350  -0.000073   0.000212
     2  C    0.000040  -0.000138   0.000914  -0.000763   0.000133   0.000099
     3  C   -0.000003   0.000048  -0.000192   0.000057  -0.000001  -0.000027
     4  H    0.000003  -0.000012   0.000023   0.000003  -0.000001   0.000003
     5  H    0.000001   0.000002  -0.000014   0.000025  -0.000009  -0.000004
     6  H    0.000000   0.000001   0.000001  -0.000004   0.000002   0.000000
     7  N   -0.000055  -0.000137   0.000230  -0.001214   0.000176   0.000197
     8  H    0.000007  -0.000010   0.000197  -0.000127   0.000018   0.000007
     9  H    0.000080  -0.000027   0.000240   0.000430  -0.000057  -0.000016
    10  H   -0.000015  -0.000004  -0.000033   0.000008   0.000007   0.000015
    11  O    0.000001   0.000022   0.000001   0.000035  -0.000013  -0.000073
    12  H    0.000000   0.000001  -0.000018   0.000009  -0.000002  -0.000004
    13  O    0.000099   0.000196  -0.000016   0.000186  -0.000051  -0.000338
    14  H   -0.000284  -0.000177  -0.000032  -0.000018   0.000012   0.000061
    15  C    0.000325  -0.000374   0.000004  -0.000009  -0.000016  -0.000049
    16  O   -0.000167   0.000605   0.000048   0.000065  -0.000068  -0.000146
    17  H   -0.000018  -0.000234   0.000004   0.000012   0.000000   0.000126
    18  H    0.000144  -0.000039   0.000006   0.000001  -0.000001  -0.000049
    19  H    0.000019  -0.000078  -0.000002   0.000014  -0.000001  -0.000001
    20  C   -0.000039  -0.000410  -0.000129  -0.000100   0.000011   0.000213
    21  H    0.000073   0.000010  -0.000014  -0.000029   0.000000  -0.000188
    22  N    0.000157  -0.001710  -0.000039  -0.000005   0.000000   0.000354
    23  C   -0.000006   0.002139   0.000075   0.000696  -0.000017   0.000147
    24  H   -0.000610   0.000117  -0.000004  -0.000011   0.000002   0.000003
    25  O    0.000815  -0.000306   0.000023   0.000006  -0.000008  -0.000006
    26  H   -0.000306   0.002437   0.000008   0.000026   0.000000   0.000077
    27  O    0.000023   0.000008  -0.000529   0.000061   0.000000  -0.000001
    28  H    0.000006   0.000026   0.000061  -0.000209   0.000018  -0.000004
    29  H   -0.000008   0.000000   0.000000   0.000018  -0.000016   0.000000
    30  O   -0.000006   0.000077  -0.000001  -0.000004   0.000000   0.000089
    31  H    0.000041  -0.000013   0.000009   0.000026  -0.000006  -0.000363
    32  H   -0.000005  -0.000002  -0.000001  -0.000001   0.000000  -0.000037
    33  Cu  -0.000929  -0.000703  -0.000512   0.000493  -0.000003  -0.000073
    34  Cl   0.000132   0.000492   0.000252   0.000102  -0.000047  -0.000187
              31         32         33         34
     1  C   -0.001403   0.000084   0.006951  -0.005981
     2  C    0.000638  -0.000081   0.004548   0.004339
     3  C    0.000132  -0.000005   0.003716   0.000016
     4  H    0.000014  -0.000001  -0.000754   0.000658
     5  H    0.000010  -0.000001  -0.001294   0.000513
     6  H    0.000024  -0.000002   0.000441   0.000049
     7  N   -0.000288   0.000010   0.003848  -0.023863
     8  H    0.000029  -0.000003   0.000377   0.000201
     9  H    0.000061  -0.000004  -0.005128   0.003327
    10  H   -0.000045   0.000003   0.000372  -0.001910
    11  O    0.000234  -0.000005  -0.000490   0.000135
    12  H   -0.000039   0.000004   0.000382  -0.000008
    13  O    0.000700  -0.000040  -0.023613   0.005605
    14  H   -0.000046  -0.000002   0.000785  -0.002091
    15  C   -0.000054   0.000007   0.002207  -0.002198
    16  O    0.000077   0.000008  -0.005465   0.002636
    17  H   -0.000119  -0.000004   0.001297  -0.000179
    18  H    0.000051  -0.000004  -0.001093   0.000873
    19  H   -0.000007   0.000002   0.000483  -0.000121
    20  C   -0.000362   0.000057   0.009293  -0.005729
    21  H    0.000654  -0.000060  -0.006013   0.001271
    22  N   -0.001868   0.000306   0.014699  -0.026504
    23  C    0.000206  -0.000103  -0.004581   0.013329
    24  H   -0.000004   0.000000   0.000083   0.000002
    25  O    0.000041  -0.000005  -0.000929   0.000132
    26  H   -0.000013  -0.000002  -0.000703   0.000492
    27  O    0.000009  -0.000001  -0.000512   0.000252
    28  H    0.000026  -0.000001   0.000493   0.000102
    29  H   -0.000006   0.000000  -0.000003  -0.000047
    30  O   -0.000363  -0.000037  -0.000073  -0.000187
    31  H    0.000270   0.000102   0.000749   0.000411
    32  H    0.000102  -0.000041  -0.000169  -0.000026
    33  Cu   0.000749  -0.000169   0.784426  -0.024777
    34  Cl   0.000411  -0.000026  -0.024777   0.132738
 Mulliken charges and spin densities:
               1          2
     1  C    0.551417   0.005550
     2  C   -0.484658  -0.006737
     3  C   -0.498082   0.000893
     4  H    0.184641  -0.000313
     5  H    0.201682  -0.000021
     6  H    0.181068  -0.000077
     7  N    0.085324   0.079916
     8  H    0.275426   0.001683
     9  H    0.433538  -0.004092
    10  H    0.246238  -0.003850
    11  O   -0.162548  -0.000862
    12  H    0.345985   0.000887
    13  O   -0.242475   0.017806
    14  H    0.155766   0.000431
    15  C   -0.483873   0.000610
    16  O   -0.285965   0.004297
    17  H    0.249535  -0.004139
    18  H    0.197144  -0.000103
    19  H    0.173754  -0.000098
    20  C    0.426147   0.003388
    21  H    0.395380  -0.003174
    22  N    0.187454   0.082968
    23  C   -0.543484  -0.009556
    24  H    0.337886   0.000379
    25  O   -0.162693  -0.000555
    26  H    0.275563   0.001867
    27  O   -0.601066  -0.000071
    28  H    0.329598   0.000130
    29  H    0.302397  -0.000012
    30  O   -0.631301   0.000038
    31  H    0.350575  -0.000177
    32  H    0.322571  -0.000014
    33  Cu  -0.427175   0.759552
    34  Cl  -0.685769   0.073458
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.551417   0.005550
     2  C   -0.209232  -0.005054
     3  C    0.069309   0.000481
     7  N    0.765101   0.071974
    11  O    0.183437   0.000026
    13  O   -0.242475   0.017806
    15  C    0.042791   0.000839
    16  O   -0.285965   0.004297
    20  C    0.426147   0.003388
    22  N    0.832369   0.075654
    23  C   -0.267921  -0.007689
    25  O    0.175193  -0.000177
    27  O    0.030929   0.000047
    30  O    0.041846  -0.000153
    33  Cu  -0.427175   0.759552
    34  Cl  -0.685769   0.073458
 APT charges:
               1
     1  C    1.631745
     2  C    0.256898
     3  C    0.034190
     4  H    0.017550
     5  H    0.016729
     6  H    0.022993
     7  N   -0.758999
     8  H   -0.006529
     9  H    0.402886
    10  H    0.254193
    11  O   -0.974156
    12  H    0.445865
    13  O   -1.257294
    14  H    0.034153
    15  C    0.026109
    16  O   -1.245912
    17  H    0.249860
    18  H    0.011935
    19  H    0.017934
    20  C    1.610312
    21  H    0.391371
    22  N   -0.760871
    23  C    0.266553
    24  H    0.437543
    25  O   -0.969926
    26  H   -0.010955
    27  O   -0.835656
    28  H    0.472376
    29  H    0.348873
    30  O   -0.824634
    31  H    0.453242
    32  H    0.350555
    33  Cu   1.816402
    34  Cl  -0.925336
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.631745
     2  C    0.250369
     3  C    0.091462
     7  N   -0.101919
    11  O   -0.528291
    13  O   -1.257294
    15  C    0.090130
    16  O   -1.245912
    20  C    1.610312
    22  N   -0.119640
    23  C    0.255597
    25  O   -0.532383
    27  O   -0.014406
    30  O   -0.020837
    33  Cu   1.816402
    34  Cl  -0.925336
 Electronic spatial extent (au):  <R**2>=           4856.5810
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.7211    Y=              9.0546    Z=              1.2004  Tot=              9.8627
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -32.0529   YY=           -119.0089   ZZ=            -95.4349
   XY=             -6.1635   XZ=              8.6628   YZ=             -7.9960
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             50.1127   YY=            -36.8433   ZZ=            -13.2693
   XY=             -6.1635   XZ=              8.6628   YZ=             -7.9960
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             29.6313  YYY=             82.3287  ZZZ=             14.0820  XYY=             20.9473
  XXY=             52.1137  XXZ=             27.0994  XZZ=             14.7456  YZZ=             56.9372
  YYZ=             -1.4368  XYZ=              3.6541
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2007.0334 YYYY=          -1633.9642 ZZZZ=           -943.9565 XXXY=            -16.5882
 XXXZ=              5.5125 YYYX=            -38.0115 YYYZ=           -185.4918 ZZZX=            109.9338
 ZZZY=            -44.9362 XXYY=           -675.8541 XXZZ=           -664.3383 YYZZ=           -422.1316
 XXYZ=             53.3097 YYXZ=             -7.7410 ZZXY=              2.3204
 N-N= 1.956555479784D+03 E-N=-1.078715865760D+04  KE= 2.896601704277D+03
  Exact polarizability: 196.407  -1.957 174.049   7.209   6.748 159.248
 Approx polarizability: 165.942  -2.486 152.208   7.171   3.715 143.762
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00176      -1.97966      -0.70639      -0.66034
     2  C(13)             -0.00241      -2.71007      -0.96702      -0.90398
     3  C(13)             -0.00010      -0.11738      -0.04188      -0.03915
     4  H(1)              -0.00003      -0.11887      -0.04242      -0.03965
     5  H(1)               0.00002       0.09062       0.03233       0.03023
     6  H(1)               0.00003       0.12088       0.04313       0.04032
     7  N(14)              0.06865      22.18040       7.91452       7.39859
     8  H(1)               0.00090       4.03445       1.43959       1.34575
     9  H(1)              -0.00119      -5.32707      -1.90083      -1.77692
    10  H(1)              -0.00156      -6.96679      -2.48592      -2.32387
    11  O(17)              0.00358      -2.16747      -0.77341      -0.72299
    12  H(1)               0.00032       1.44843       0.51684       0.48314
    13  O(17)              0.04477     -27.13780      -9.68344      -9.05219
    14  H(1)              -0.00002      -0.08823      -0.03148      -0.02943
    15  C(13)             -0.00007      -0.07321      -0.02612      -0.02442
    16  O(17)              0.00839      -5.08666      -1.81505      -1.69673
    17  H(1)              -0.00153      -6.81785      -2.43278      -2.27419
    18  H(1)              -0.00001      -0.05449      -0.01944      -0.01817
    19  H(1)               0.00001       0.04710       0.01681       0.01571
    20  C(13)              0.00000      -0.00011      -0.00004      -0.00004
    21  H(1)              -0.00096      -4.30050      -1.53453      -1.43449
    22  N(14)              0.06731      21.74863       7.76045       7.25456
    23  C(13)             -0.00227      -2.55571      -0.91194      -0.85249
    24  H(1)               0.00009       0.41045       0.14646       0.13691
    25  O(17)              0.00048      -0.29395      -0.10489      -0.09805
    26  H(1)               0.00102       4.56883       1.63027       1.52400
    27  O(17)             -0.00042       0.25679       0.09163       0.08566
    28  H(1)               0.00001       0.02539       0.00906       0.00847
    29  H(1)              -0.00001      -0.02783      -0.00993      -0.00928
    30  O(17)             -0.00046       0.27591       0.09845       0.09203
    31  H(1)               0.00000      -0.00867      -0.00309      -0.00289
    32  H(1)              -0.00001      -0.03886      -0.01387      -0.01296
    33  Cu(63)            -0.23010    -272.92450     -97.38624     -91.03781
    34  Cl(35)             0.05335      23.39076       8.34641       7.80232
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006615      0.002842     -0.009457
     2   Atom        0.008772     -0.002010     -0.006761
     3   Atom        0.005102     -0.002606     -0.002496
     4   Atom        0.004894     -0.003225     -0.001669
     5   Atom        0.003345     -0.001496     -0.001850
     6   Atom        0.002839     -0.001475     -0.001363
     7   Atom        0.063906     -0.067863      0.003957
     8   Atom        0.003536     -0.002333     -0.001204
     9   Atom       -0.002786     -0.012387      0.015173
    10   Atom        0.001859      0.007610     -0.009470
    11   Atom        0.003540      0.001214     -0.004754
    12   Atom        0.001372      0.000002     -0.001374
    13   Atom       -0.003038      0.061608     -0.058570
    14   Atom        0.005644     -0.002113     -0.003531
    15   Atom        0.005288     -0.002599     -0.002689
    16   Atom        0.003889     -0.017759      0.013870
    17   Atom        0.001235     -0.008049      0.006814
    18   Atom        0.003413     -0.001719     -0.001694
    19   Atom        0.002814     -0.001402     -0.001413
    20   Atom        0.003418     -0.005700      0.002282
    21   Atom       -0.002799      0.008781     -0.005982
    22   Atom        0.050109     -0.021167     -0.028943
    23   Atom        0.008809     -0.004323     -0.004486
    24   Atom        0.001151     -0.000714     -0.000437
    25   Atom        0.001570     -0.001776      0.000206
    26   Atom        0.003161     -0.000700     -0.002461
    27   Atom       -0.002212     -0.002289      0.004501
    28   Atom       -0.003046     -0.003169      0.006215
    29   Atom       -0.001298     -0.001437      0.002735
    30   Atom       -0.001570      0.003176     -0.001606
    31   Atom       -0.002906      0.005454     -0.002549
    32   Atom       -0.001317      0.001900     -0.000584
    33   Atom        1.081624      0.653313     -1.734937
    34   Atom       -0.225951      0.371060     -0.145109
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005115      0.005827     -0.003715
     2   Atom        0.004941      0.003323     -0.000058
     3   Atom       -0.000413     -0.001225     -0.000188
     4   Atom       -0.001042     -0.003597      0.000447
     5   Atom       -0.001581     -0.000285      0.000131
     6   Atom        0.000404     -0.000640     -0.000064
     7   Atom       -0.048830      0.115058     -0.036445
     8   Atom        0.001560      0.003246      0.000274
     9   Atom       -0.003844      0.008122     -0.003834
    10   Atom       -0.013839      0.007369     -0.002649
    11   Atom        0.004854      0.002295     -0.000468
    12   Atom        0.001897      0.000503      0.000228
    13   Atom        0.093204     -0.016136     -0.015380
    14   Atom        0.002993     -0.000571     -0.000215
    15   Atom        0.000687     -0.000145     -0.000074
    16   Atom       -0.008611     -0.030965      0.010912
    17   Atom       -0.001921      0.015976      0.002828
    18   Atom        0.000464      0.001394      0.000092
    19   Atom        0.000103     -0.000637     -0.000048
    20   Atom       -0.005390     -0.004259      0.002388
    21   Atom       -0.004985      0.006208     -0.012426
    22   Atom       -0.090492      0.086116     -0.057351
    23   Atom       -0.005618     -0.002478      0.001244
    24   Atom       -0.001235     -0.001387      0.000675
    25   Atom       -0.001999     -0.002307      0.001036
    26   Atom       -0.003605     -0.000183     -0.000169
    27   Atom       -0.000187      0.001156     -0.000130
    28   Atom       -0.000160     -0.000694      0.000995
    29   Atom        0.000023      0.000710      0.000385
    30   Atom       -0.000617      0.000732     -0.002234
    31   Atom        0.000450      0.000073     -0.002768
    32   Atom       -0.000290      0.000207     -0.001726
    33   Atom       -1.031337      3.034740     -0.423283
    34   Atom        0.104215      0.040163      0.244191
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0131    -1.752    -0.625    -0.585 -0.3442  0.3172  0.8837
     1 C(13)  Bbb     0.0025     0.329     0.117     0.110 -0.3819  0.8125 -0.4404
              Bcc     0.0106     1.424     0.508     0.475  0.8577  0.4891  0.1585
 
              Baa    -0.0077    -1.033    -0.369    -0.345 -0.2595  0.2350  0.9367
     2 C(13)  Bbb    -0.0035    -0.473    -0.169    -0.158 -0.2825  0.9090 -0.3064
              Bcc     0.0112     1.506     0.537     0.502  0.9235  0.3441  0.1695
 
              Baa    -0.0029    -0.390    -0.139    -0.130  0.1467  0.6593  0.7374
     3 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108 -0.0660  0.7503 -0.6578
              Bcc     0.0053     0.713     0.254     0.238  0.9870 -0.0479 -0.1536
 
              Baa    -0.0034    -1.791    -0.639    -0.597  0.1494  0.9871  0.0567
     4 H(1)   Bbb    -0.0033    -1.737    -0.620    -0.579  0.3893 -0.1115  0.9143
              Bcc     0.0066     3.528     1.259     1.177  0.9089 -0.1145 -0.4010
 
              Baa    -0.0020    -1.058    -0.378    -0.353  0.2487  0.9017 -0.3537
     5 H(1)   Bbb    -0.0019    -0.987    -0.352    -0.329  0.1501  0.3249  0.9337
              Bcc     0.0038     2.045     0.730     0.682  0.9569 -0.2853 -0.0545
 
              Baa    -0.0015    -0.807    -0.288    -0.269 -0.0811  0.9938  0.0761
     6 H(1)   Bbb    -0.0015    -0.778    -0.278    -0.260  0.1528 -0.0630  0.9862
              Bcc     0.0030     1.586     0.566     0.529  0.9849  0.0916 -0.1467
 
              Baa    -0.0855    -3.297    -1.176    -1.100  0.6332  0.4452 -0.6332
     7 N(14)  Bbb    -0.0831    -3.203    -1.143    -1.068 -0.1052  0.8600  0.4994
              Bcc     0.1685     6.500     2.319     2.168  0.7668 -0.2496  0.5914
 
              Baa    -0.0032    -1.712    -0.611    -0.571 -0.4545  0.6057  0.6531
     8 H(1)   Bbb    -0.0023    -1.212    -0.433    -0.404  0.1388  0.7724 -0.6197
              Bcc     0.0055     2.924     1.043     0.975  0.8799  0.1910  0.4351
 
              Baa    -0.0138    -7.349    -2.622    -2.451  0.3026  0.9522  0.0412
     9 H(1)   Bbb    -0.0053    -2.835    -1.012    -0.946  0.8793 -0.2622 -0.3977
              Bcc     0.0191    10.184     3.634     3.397  0.3679 -0.1566  0.9166
 
              Baa    -0.0142    -7.587    -2.707    -2.531 -0.5894 -0.2818  0.7571
    10 H(1)   Bbb    -0.0062    -3.298    -1.177    -1.100  0.4950  0.6147  0.6141
              Bcc     0.0204    10.886     3.884     3.631 -0.6384  0.7368 -0.2228
 
              Baa    -0.0059     0.427     0.152     0.142 -0.3728  0.3118  0.8739
    11 O(17)  Bbb    -0.0017     0.120     0.043     0.040 -0.4827  0.7392 -0.4697
              Bcc     0.0076    -0.547    -0.195    -0.182  0.7925  0.5970  0.1250
 
              Baa    -0.0015    -0.802    -0.286    -0.268 -0.3803  0.3495  0.8563
    12 H(1)   Bbb    -0.0013    -0.678    -0.242    -0.226 -0.4403  0.7458 -0.5000
              Bcc     0.0028     1.480     0.528     0.494  0.8133  0.5672  0.1297
 
              Baa    -0.0711     5.147     1.836     1.717  0.7759 -0.5003  0.3843
    13 O(17)  Bbb    -0.0593     4.294     1.532     1.432 -0.2529  0.3114  0.9160
              Bcc     0.1305    -9.441    -3.369    -3.149  0.5779  0.8079 -0.1151
 
              Baa    -0.0036    -1.904    -0.679    -0.635  0.0421  0.0607  0.9973
    14 H(1)   Bbb    -0.0031    -1.672    -0.596    -0.558 -0.3250  0.9447 -0.0438
              Bcc     0.0067     3.575     1.276     1.193  0.9448  0.3222 -0.0595
 
              Baa    -0.0027    -0.368    -0.131    -0.123 -0.0374  0.6049  0.7955
    15 C(13)  Bbb    -0.0026    -0.350    -0.125    -0.117 -0.0800  0.7916 -0.6057
              Bcc     0.0054     0.718     0.256     0.240  0.9961  0.0863 -0.0188
 
              Baa    -0.0226     1.638     0.584     0.546  0.6906 -0.2763  0.6684
    16 O(17)  Bbb    -0.0208     1.503     0.536     0.501  0.3535  0.9352  0.0213
              Bcc     0.0434    -3.140    -1.121    -1.047 -0.6310  0.2215  0.7435
 
              Baa    -0.0140    -7.478    -2.668    -2.494  0.6611  0.4845 -0.5729
    17 H(1)   Bbb    -0.0063    -3.339    -1.191    -1.114 -0.3907  0.8742  0.2884
              Bcc     0.0203    10.817     3.860     3.608  0.6405  0.0332  0.7673
 
              Baa    -0.0021    -1.095    -0.391    -0.365 -0.2531  0.0871  0.9635
    18 H(1)   Bbb    -0.0018    -0.937    -0.334    -0.313 -0.0605  0.9926 -0.1056
              Bcc     0.0038     2.032     0.725     0.678  0.9655  0.0851  0.2460
 
              Baa    -0.0015    -0.809    -0.289    -0.270  0.1334  0.2775  0.9514
    19 H(1)   Bbb    -0.0014    -0.744    -0.266    -0.248 -0.0646  0.9604 -0.2711
              Bcc     0.0029     1.553     0.554     0.518  0.9890  0.0253 -0.1460
 
              Baa    -0.0082    -1.103    -0.393    -0.368  0.4072  0.9124 -0.0424
    20 C(13)  Bbb    -0.0011    -0.145    -0.052    -0.048  0.5356 -0.2009  0.8203
              Bcc     0.0093     1.248     0.445     0.416  0.7399 -0.3567 -0.5704
 
              Baa    -0.0140    -7.455    -2.660    -2.487 -0.2986  0.4062  0.8636
    21 H(1)   Bbb    -0.0045    -2.396    -0.855    -0.799  0.8946  0.4344  0.1050
              Bcc     0.0185     9.851     3.515     3.286 -0.3325  0.8039 -0.4931
 
              Baa    -0.0843    -3.251    -1.160    -1.084 -0.6250 -0.2139  0.7507
    22 N(14)  Bbb    -0.0822    -3.170    -1.131    -1.057  0.2721  0.8417  0.4664
              Bcc     0.1665     6.421     2.291     2.142  0.7316 -0.4958  0.4679
 
              Baa    -0.0065    -0.867    -0.309    -0.289  0.3103  0.9301 -0.1966
    23 C(13)  Bbb    -0.0049    -0.658    -0.235    -0.219  0.2270  0.1283  0.9654
              Bcc     0.0114     1.525     0.544     0.509  0.9231 -0.3442 -0.1713
 
              Baa    -0.0013    -0.710    -0.253    -0.237  0.4935  0.8621  0.1152
    24 H(1)   Bbb    -0.0012    -0.656    -0.234    -0.219  0.3490 -0.3176  0.8816
              Bcc     0.0026     1.366     0.487     0.456  0.7966 -0.3949 -0.4576
 
              Baa    -0.0027     0.196     0.070     0.065  0.4328  0.9012  0.0224
    25 O(17)  Bbb    -0.0014     0.103     0.037     0.034  0.4801 -0.2514  0.8404
              Bcc     0.0041    -0.299    -0.107    -0.100  0.7630 -0.3530 -0.5415
 
              Baa    -0.0030    -1.585    -0.566    -0.529  0.4682  0.7747  0.4250
    26 H(1)   Bbb    -0.0023    -1.253    -0.447    -0.418 -0.2113 -0.3689  0.9051
              Bcc     0.0053     2.838     1.013     0.947  0.8580 -0.5135 -0.0091
 
              Baa    -0.0025     0.182     0.065     0.061  0.8051  0.5805 -0.1218
    27 O(17)  Bbb    -0.0022     0.157     0.056     0.053 -0.5695  0.8140  0.1144
              Bcc     0.0047    -0.340    -0.121    -0.113  0.1655 -0.0228  0.9859
 
              Baa    -0.0033    -1.766    -0.630    -0.589  0.3796  0.9226 -0.0688
    28 H(1)   Bbb    -0.0031    -1.635    -0.583    -0.545  0.9221 -0.3713  0.1088
              Bcc     0.0064     3.400     1.213     1.134 -0.0748  0.1047  0.9917
 
              Baa    -0.0015    -0.797    -0.284    -0.266  0.4691  0.8689 -0.1578
    29 H(1)   Bbb    -0.0014    -0.745    -0.266    -0.248  0.8672 -0.4870 -0.1036
              Bcc     0.0029     1.542     0.550     0.514  0.1669  0.0882  0.9820
 
              Baa    -0.0027     0.195     0.069     0.065 -0.4077  0.2872  0.8668
    30 O(17)  Bbb    -0.0015     0.108     0.039     0.036  0.9014  0.2781  0.3319
              Bcc     0.0042    -0.303    -0.108    -0.101 -0.1458  0.9166 -0.3723
 
              Baa    -0.0035    -1.860    -0.664    -0.620 -0.3400  0.2937  0.8934
    31 H(1)   Bbb    -0.0029    -1.521    -0.543    -0.507  0.9394  0.0615  0.3372
              Bcc     0.0063     3.381     1.206     1.128  0.0441  0.9539 -0.2968
 
              Baa    -0.0015    -0.793    -0.283    -0.265 -0.3411  0.4035  0.8491
    32 H(1)   Bbb    -0.0013    -0.709    -0.253    -0.236  0.9362  0.2275  0.2680
              Bcc     0.0028     1.502     0.536     0.501 -0.0851  0.8863 -0.4553
 
              Baa    -3.6817  -521.259  -185.998  -173.873 -0.5440 -0.0476  0.8377
    33 Cu(63) Bbb     0.2316    32.787    11.699    10.937  0.2830  0.9295  0.2366
              Bcc     3.4501   488.472   174.299   162.937  0.7899 -0.3658  0.4922
 
              Baa    -0.2442   -12.783    -4.561    -4.264  0.8347 -0.3194  0.4486
    34 Cl(35) Bbb    -0.2416   -12.642    -4.511    -4.217 -0.5284 -0.2353  0.8157
              Bcc     0.4858    25.425     9.072     8.481  0.1550  0.9179  0.3652
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 13 06:33:25 2021, MaxMem=  4294967296 cpu:        37.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.46399544D+00 3.56236250D+00 4.72281752D-01
 Polarizability= 1.96407098D+02-1.95743107D+00 1.74049135D+02
                 7.20949627D+00 6.74806256D+00 1.59248129D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -22.7691  -13.9846   -0.0073   -0.0068   -0.0054   14.2469
 Low frequencies ---   23.7167   31.2258   35.6197
 Diagonal vibrational polarizability:
     1151.5664694     617.8405938     817.7796760
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     11.6480                30.6785                35.0079
 Red. masses --      6.1909                 8.4022                 5.3126
 Frc consts  --      0.0005                 0.0047                 0.0038
 IR Inten    --      4.5163                15.4122                 8.7065
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.04   0.11    -0.04  -0.04   0.08     0.00  -0.03   0.04
     2   6     0.00   0.03  -0.01    -0.07  -0.05   0.06     0.01  -0.05  -0.02
     3   6     0.04   0.18  -0.06    -0.06  -0.04   0.06    -0.01   0.00  -0.06
     4   1     0.07   0.28  -0.09    -0.05   0.00   0.05    -0.01   0.05  -0.07
     5   1     0.06   0.15  -0.17    -0.09  -0.06   0.04    -0.02  -0.03  -0.11
     6   1     0.03   0.23   0.04    -0.05  -0.05   0.09     0.01  -0.01  -0.03
     7   7     0.05  -0.06  -0.10    -0.08  -0.04   0.04     0.01  -0.05  -0.04
     8   1    -0.01  -0.03   0.01    -0.07  -0.08   0.07     0.03  -0.09  -0.03
     9   1     0.03  -0.15  -0.10    -0.09  -0.02   0.03     0.01  -0.04  -0.04
    10   1     0.10  -0.03  -0.18    -0.07  -0.04   0.06     0.01  -0.05  -0.04
    11   8    -0.16   0.10   0.29    -0.04  -0.04   0.16    -0.01  -0.02   0.11
    12   1    -0.19   0.12   0.36    -0.07  -0.05   0.21    -0.02  -0.03   0.12
    13   8    -0.05  -0.01   0.04    -0.02  -0.02   0.02     0.00  -0.02   0.04
    14   1    -0.06   0.07   0.06     0.02  -0.02   0.22    -0.01  -0.01  -0.14
    15   6    -0.02   0.09   0.05    -0.01  -0.05   0.18     0.00   0.01  -0.12
    16   8     0.05   0.01  -0.02     0.05   0.04   0.00    -0.03  -0.06  -0.02
    17   1    -0.03  -0.07   0.01    -0.09  -0.08   0.05     0.04   0.07  -0.06
    18   1    -0.05   0.08   0.06    -0.05  -0.12   0.20     0.03   0.05  -0.13
    19   1     0.00   0.14   0.07     0.02  -0.03   0.22    -0.01  -0.01  -0.14
    20   6     0.07   0.06  -0.02     0.04   0.06   0.03    -0.03  -0.06  -0.03
    21   1     0.03  -0.07  -0.08    -0.06  -0.07  -0.02     0.04   0.04   0.03
    22   7     0.01  -0.04  -0.03    -0.06  -0.05   0.02     0.03   0.03  -0.03
    23   6     0.04   0.04  -0.01    -0.03  -0.02   0.06     0.01  -0.01  -0.05
    24   1     0.12   0.17  -0.02     0.09   0.14   0.07    -0.05  -0.10  -0.04
    25   8     0.11   0.14  -0.02     0.10   0.14   0.04    -0.05  -0.10  -0.03
    26   1     0.08   0.06  -0.03    -0.05  -0.04   0.03     0.02   0.01  -0.02
    27   8     0.07  -0.11  -0.09     0.08   0.26   0.06     0.19   0.34  -0.03
    28   1     0.08  -0.06  -0.06     0.09   0.25   0.03     0.13   0.24  -0.07
    29   1     0.10  -0.16  -0.07     0.16   0.38  -0.06     0.25   0.54  -0.19
    30   8     0.01  -0.06  -0.14    -0.01  -0.10  -0.10     0.01   0.07   0.19
    31   1    -0.01  -0.03  -0.07    -0.02  -0.09  -0.07     0.01   0.05   0.17
    32   1     0.05  -0.09  -0.15     0.01  -0.14  -0.12     0.01   0.14   0.24
    33  29     0.02  -0.05  -0.04    -0.04  -0.04  -0.01     0.01  -0.02  -0.03
    34  17    -0.09  -0.07   0.09     0.13   0.03  -0.30    -0.09  -0.03   0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     45.5362                63.3177                76.5535
 Red. masses --      5.6430                 4.4094                 5.3198
 Frc consts  --      0.0069                 0.0104                 0.0184
 IR Inten    --      1.1859                15.5522                 6.7870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.03    -0.04   0.02  -0.03    -0.02   0.00  -0.05
     2   6    -0.01   0.00   0.00     0.01   0.04   0.00    -0.05   0.05   0.13
     3   6     0.01  -0.01   0.02     0.01   0.04   0.01     0.10   0.00   0.29
     4   1     0.01  -0.04   0.02     0.01  -0.01   0.02     0.18  -0.14   0.27
     5   1     0.02   0.00   0.04     0.06   0.07   0.04     0.13   0.07   0.44
     6   1     0.00  -0.01   0.01    -0.01   0.07  -0.03     0.07   0.04   0.29
     7   7     0.00  -0.01   0.00     0.04   0.01   0.04    -0.05   0.03   0.03
     8   1    -0.02   0.02   0.01     0.01   0.09  -0.01    -0.18   0.14   0.20
     9   1    -0.02   0.01   0.00     0.05   0.02   0.04    -0.13   0.02   0.01
    10   1     0.01  -0.01   0.02     0.07   0.01   0.06    -0.01   0.03   0.06
    11   8    -0.02   0.00  -0.03    -0.05   0.03  -0.13    -0.05   0.02  -0.03
    12   1    -0.03   0.01  -0.01    -0.02   0.06  -0.18    -0.10   0.08   0.10
    13   8    -0.01  -0.03  -0.05    -0.07  -0.02   0.04     0.03  -0.05  -0.21
    14   1     0.09  -0.03   0.15    -0.28   0.18  -0.15    -0.03   0.03  -0.04
    15   6     0.05  -0.06   0.07    -0.13   0.27  -0.12    -0.02   0.06   0.03
    16   8     0.04   0.13  -0.05    -0.06  -0.19   0.02     0.10  -0.06  -0.03
    17   1     0.00  -0.06  -0.05     0.02  -0.09   0.05    -0.07   0.07  -0.02
    18   1     0.03  -0.16   0.09    -0.11   0.39  -0.13    -0.06   0.12   0.04
    19   1     0.06  -0.03   0.08    -0.14   0.36  -0.13     0.02   0.04   0.07
    20   6     0.04   0.12  -0.07     0.01  -0.02   0.00     0.08  -0.05   0.03
    21   1     0.01  -0.06  -0.05     0.09  -0.08  -0.07    -0.03   0.04   0.00
    22   7     0.01  -0.06  -0.05     0.04  -0.04   0.00    -0.02   0.04  -0.02
    23   6     0.02  -0.02  -0.05     0.05   0.11  -0.02     0.02   0.02   0.05
    24   1     0.07   0.19  -0.12     0.12   0.21  -0.02     0.10  -0.10   0.16
    25   8     0.07   0.22  -0.10     0.06   0.06  -0.01     0.11  -0.12   0.10
    26   1    -0.01  -0.05  -0.12     0.20   0.20   0.00     0.03   0.05   0.12
    27   8    -0.09  -0.04  -0.02     0.04   0.01   0.05    -0.02   0.02   0.08
    28   1    -0.04   0.03  -0.03    -0.01  -0.08   0.03    -0.01   0.01   0.04
    29   1    -0.10  -0.11   0.03     0.01   0.10   0.01     0.01   0.10   0.01
    30   8    -0.18   0.05   0.35    -0.08  -0.01   0.03    -0.04   0.06   0.01
    31   1    -0.15   0.06   0.28    -0.07   0.03   0.05     0.00   0.03  -0.11
    32   1    -0.25   0.29   0.50    -0.08   0.05   0.07    -0.12   0.09   0.02
    33  29     0.01  -0.04  -0.03     0.01  -0.06   0.05     0.01   0.00  -0.10
    34  17     0.04  -0.06   0.02     0.06  -0.03  -0.05    -0.09  -0.01   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --     96.9538               102.8334               109.8801
 Red. masses --      4.8740                 4.9439                 5.2177
 Frc consts  --      0.0270                 0.0308                 0.0371
 IR Inten    --     14.6672                 6.3805                19.5377
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.01   0.02    -0.04   0.02  -0.02    -0.01   0.01  -0.04
     2   6     0.02  -0.05  -0.03    -0.03   0.01  -0.07     0.01   0.03   0.00
     3   6    -0.07  -0.09  -0.10    -0.17   0.00  -0.19     0.07   0.06   0.03
     4   1    -0.11   0.00  -0.09    -0.26   0.06  -0.15     0.11   0.03   0.02
     5   1    -0.14  -0.13  -0.15    -0.19  -0.04  -0.26     0.09   0.07   0.05
     6   1    -0.02  -0.15  -0.09    -0.15  -0.04  -0.23     0.05   0.09   0.06
     7   7    -0.02   0.02   0.01    -0.03   0.06   0.05     0.02  -0.01  -0.04
     8   1     0.09  -0.11  -0.06     0.09  -0.02  -0.14    -0.04   0.05   0.02
     9   1    -0.01   0.06   0.01    -0.03   0.16   0.04     0.02  -0.05  -0.04
    10   1    -0.07   0.00   0.04    -0.04   0.03   0.15     0.04   0.01  -0.09
    11   8     0.10  -0.03   0.17    -0.07   0.04   0.05    -0.05   0.03  -0.02
    12   1     0.06  -0.10   0.22    -0.08   0.04   0.06    -0.06   0.07   0.02
    13   8     0.11   0.04  -0.05    -0.03   0.00  -0.05     0.00  -0.04  -0.08
    14   1    -0.21   0.09  -0.05     0.06   0.01  -0.03    -0.25   0.09   0.06
    15   6    -0.11   0.14  -0.03     0.03   0.00   0.02    -0.15   0.14   0.02
    16   8     0.07   0.07  -0.04     0.05  -0.09  -0.03     0.04   0.24  -0.02
    17   1    -0.03  -0.14   0.04    -0.03   0.11  -0.05    -0.09  -0.07   0.05
    18   1    -0.11   0.21  -0.03     0.00   0.03   0.03    -0.13   0.15   0.01
    19   1    -0.10   0.21  -0.03     0.06  -0.04   0.06    -0.17   0.23  -0.01
    20   6     0.03  -0.01  -0.01     0.06  -0.04   0.02    -0.04   0.05   0.02
    21   1    -0.04  -0.08  -0.12     0.02   0.06   0.04    -0.03  -0.08  -0.02
    22   7    -0.01  -0.05  -0.02     0.00   0.04  -0.01    -0.06  -0.05   0.02
    23   6     0.01   0.04   0.00     0.02   0.02   0.02    -0.05   0.05   0.02
    24   1    -0.02  -0.16   0.08     0.11   0.01   0.10    -0.18  -0.26   0.10
    25   8     0.01  -0.12   0.04     0.11  -0.04   0.06    -0.11  -0.14   0.06
    26   1     0.10   0.09   0.03     0.00   0.02   0.06     0.02   0.09   0.03
    27   8    -0.09   0.02   0.03    -0.22   0.06   0.14    -0.01   0.02  -0.14
    28   1    -0.06   0.04  -0.02    -0.20  -0.01  -0.03     0.04   0.13  -0.09
    29   1    -0.13   0.01   0.05    -0.34   0.17   0.12    -0.01  -0.14  -0.03
    30   8    -0.26  -0.13  -0.04     0.19   0.11   0.03     0.21  -0.10   0.12
    31   1    -0.19   0.07  -0.09     0.15  -0.04   0.04     0.16  -0.29   0.12
    32   1    -0.43  -0.01   0.02     0.29   0.05   0.00     0.32  -0.01   0.20
    33  29     0.02   0.05  -0.02    -0.01  -0.02  -0.04    -0.03  -0.03   0.01
    34  17     0.06   0.00   0.05     0.08  -0.07   0.05     0.09  -0.05   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --    118.0866               120.6233               132.0798
 Red. masses --      6.0631                 6.3504                 5.3987
 Frc consts  --      0.0498                 0.0544                 0.0555
 IR Inten    --     11.1275                 6.0347                14.8629
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02  -0.03    -0.07  -0.03  -0.01     0.01  -0.06   0.00
     2   6    -0.09  -0.03   0.01    -0.01  -0.01  -0.01     0.02  -0.06   0.00
     3   6    -0.10  -0.09   0.04    -0.05   0.00  -0.05     0.11  -0.03   0.05
     4   1    -0.10  -0.10   0.04    -0.08  -0.04  -0.02     0.16  -0.05   0.02
     5   1    -0.14  -0.09   0.07     0.01   0.02  -0.06     0.12  -0.01   0.08
     6   1    -0.08  -0.12   0.03    -0.08   0.03  -0.11     0.10   0.00   0.10
     7   7    -0.12   0.02   0.01     0.03  -0.05   0.06     0.03  -0.09  -0.08
     8   1    -0.10  -0.03   0.01     0.04   0.02  -0.04    -0.04  -0.05   0.04
     9   1    -0.09   0.01   0.02     0.05  -0.02   0.07     0.01  -0.15  -0.08
    10   1    -0.16   0.01  -0.02     0.07  -0.05   0.10     0.02  -0.07  -0.16
    11   8    -0.02  -0.03   0.08    -0.11   0.00  -0.02     0.01  -0.06   0.02
    12   1    -0.07  -0.05   0.17    -0.09   0.03  -0.04     0.01  -0.06   0.02
    13   8     0.01   0.00  -0.14    -0.08  -0.07   0.00     0.01  -0.05   0.01
    14   1     0.04   0.02  -0.09     0.10   0.04  -0.02     0.04   0.03   0.04
    15   6     0.01   0.01  -0.06     0.12   0.04  -0.07     0.00   0.01   0.05
    16   8    -0.04   0.00  -0.01     0.12   0.27   0.01    -0.09  -0.07   0.07
    17   1    -0.03   0.12  -0.07     0.13   0.13  -0.02    -0.03   0.18   0.02
    18   1     0.00   0.04  -0.06     0.20   0.03  -0.10     0.01   0.01   0.04
    19   1     0.01  -0.04  -0.04     0.06   0.05  -0.14     0.00  -0.03   0.04
    20   6    -0.03   0.02  -0.02     0.05   0.06   0.00    -0.06   0.01   0.08
    21   1     0.00   0.08   0.02     0.18   0.06   0.10     0.00   0.11   0.16
    22   7    -0.02   0.06  -0.03     0.13   0.05   0.03    -0.02   0.09   0.08
    23   6    -0.03   0.03  -0.03     0.10   0.04  -0.01    -0.04   0.04   0.07
    24   1    -0.03   0.04  -0.05    -0.13  -0.29  -0.01    -0.01   0.11   0.08
    25   8    -0.04   0.03  -0.03    -0.07  -0.14   0.00    -0.04   0.05   0.08
    26   1    -0.04   0.03  -0.02     0.10   0.04  -0.02    -0.06   0.03   0.08
    27   8     0.31  -0.14   0.06     0.00   0.00   0.07    -0.14   0.09  -0.26
    28   1     0.25  -0.09   0.30     0.07   0.12   0.09    -0.14   0.04  -0.35
    29   1     0.51  -0.22   0.01     0.00  -0.13   0.16    -0.24   0.10  -0.22
    30   8     0.00   0.15  -0.03    -0.13   0.23  -0.11    -0.09   0.21  -0.09
    31   1     0.02   0.11  -0.10    -0.09   0.34  -0.14    -0.06   0.27  -0.14
    32   1    -0.03   0.09  -0.07    -0.19   0.02  -0.27    -0.15  -0.05  -0.28
    33  29    -0.07   0.03  -0.01     0.02  -0.09   0.07     0.02  -0.01  -0.02
    34  17     0.17  -0.07   0.08    -0.04  -0.02  -0.07     0.12  -0.05   0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    138.2820               161.4891               178.1649
 Red. masses --      8.0714                 9.1386                 3.0930
 Frc consts  --      0.0909                 0.1404                 0.0578
 IR Inten    --      5.3391               112.1160                48.6983
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02   0.13    -0.03  -0.07   0.01     0.07   0.03   0.00
     2   6    -0.08  -0.02   0.07     0.04  -0.05  -0.02     0.04   0.01  -0.02
     3   6    -0.05   0.00   0.09     0.03  -0.02  -0.05     0.11   0.08   0.00
     4   1    -0.03   0.04   0.07    -0.01  -0.06  -0.02     0.20   0.23  -0.08
     5   1    -0.09  -0.02   0.07     0.10   0.01  -0.05     0.03   0.02  -0.08
     6   1    -0.03  -0.02   0.13    -0.02   0.03  -0.10     0.17   0.06   0.16
     7   7    -0.09  -0.02  -0.03     0.05  -0.06  -0.02     0.03  -0.01  -0.09
     8   1    -0.13  -0.05   0.11     0.06  -0.04  -0.03     0.00  -0.02   0.01
     9   1    -0.15  -0.05  -0.05     0.01  -0.04  -0.03     0.05  -0.08  -0.08
    10   1    -0.08  -0.01  -0.05     0.06  -0.07   0.02     0.04   0.01  -0.16
    11   8     0.08  -0.08  -0.17    -0.10  -0.02  -0.04     0.12   0.00   0.01
    12   1     0.18  -0.14  -0.41    -0.06   0.04  -0.10     0.10  -0.04   0.04
    13   8    -0.16   0.14   0.44    -0.06  -0.12   0.07     0.08   0.06  -0.01
    14   1     0.00   0.03  -0.03    -0.09   0.06   0.18    -0.08  -0.01   0.06
    15   6    -0.01   0.04   0.03    -0.04   0.05   0.06    -0.06  -0.01   0.02
    16   8     0.14   0.09  -0.09    -0.15   0.10   0.18     0.00   0.03  -0.05
    17   1    -0.09   0.01  -0.07    -0.04   0.05   0.06    -0.04  -0.02  -0.02
    18   1    -0.08   0.07   0.05     0.04  -0.03   0.03    -0.05  -0.04   0.02
    19   1     0.04   0.02   0.09    -0.10   0.13  -0.03    -0.06   0.03   0.01
    20   6     0.09   0.01  -0.03    -0.12   0.07   0.08    -0.02   0.01  -0.02
    21   1    -0.04   0.00  -0.10    -0.02   0.03   0.07    -0.03  -0.03   0.00
    22   7    -0.03   0.01  -0.08    -0.01   0.03   0.07    -0.04  -0.03  -0.01
    23   6     0.02   0.02  -0.01    -0.03   0.04   0.06    -0.05  -0.02  -0.01
    24   1     0.04  -0.15   0.10    -0.21   0.04  -0.12    -0.02  -0.02   0.01
    25   8     0.09  -0.10   0.04    -0.25   0.07  -0.01     0.00   0.00  -0.01
    26   1     0.02   0.03   0.03    -0.02   0.03   0.01    -0.04  -0.02  -0.02
    27   8     0.03   0.00  -0.02     0.01  -0.06   0.33    -0.04  -0.04   0.17
    28   1     0.08   0.08   0.00    -0.01  -0.19   0.15    -0.03  -0.16  -0.05
    29   1     0.15   0.00  -0.08     0.25   0.49  -0.16     0.23   0.56  -0.37
    30   8    -0.02   0.01  -0.04     0.00  -0.08   0.01    -0.01   0.12  -0.01
    31   1    -0.11   0.07   0.23     0.02  -0.02  -0.01    -0.05   0.04   0.05
    32   1     0.18  -0.05  -0.05    -0.05  -0.05   0.02     0.10  -0.18  -0.19
    33  29    -0.02   0.02  -0.10     0.13   0.01  -0.18    -0.06  -0.03   0.02
    34  17     0.06  -0.07   0.06     0.04   0.02   0.01    -0.01  -0.05  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --    185.0607               191.6529               197.7943
 Red. masses --      2.0379                 3.8022                 1.2244
 Frc consts  --      0.0411                 0.0823                 0.0282
 IR Inten    --    150.0461                57.1592               101.6807
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04   0.01     0.03   0.06   0.00     0.01   0.00   0.01
     2   6     0.02   0.03   0.01    -0.03   0.04   0.01     0.01  -0.01   0.00
     3   6    -0.03   0.00   0.00    -0.01   0.07   0.01     0.03   0.02   0.00
     4   1    -0.04   0.06   0.00     0.04   0.26  -0.06     0.05   0.05  -0.02
     5   1    -0.09  -0.04  -0.02    -0.14  -0.01  -0.09     0.01   0.00  -0.03
     6   1     0.02  -0.05   0.02     0.07   0.01   0.16     0.04   0.02   0.03
     7   7    -0.01   0.07   0.04    -0.05   0.05  -0.03     0.01  -0.01  -0.01
     8   1     0.04   0.01   0.00    -0.05   0.00   0.03     0.01  -0.01   0.00
     9   1    -0.03   0.15   0.03    -0.06   0.05  -0.04     0.02  -0.03  -0.01
    10   1     0.01   0.05   0.14    -0.02   0.04  -0.01     0.01  -0.01  -0.03
    11   8     0.08   0.02   0.01     0.09   0.02  -0.02     0.02  -0.01   0.00
    12   1     0.07   0.00   0.02     0.07  -0.02   0.01     0.02  -0.02   0.00
    13   8     0.05   0.06   0.01     0.04   0.08  -0.02     0.01   0.00   0.02
    14   1    -0.12   0.00   0.12     0.22   0.04  -0.09    -0.04  -0.01   0.05
    15   6    -0.06   0.01   0.03     0.15   0.01  -0.06    -0.03  -0.01   0.03
    16   8    -0.04  -0.01   0.03    -0.03   0.01   0.09    -0.01  -0.01  -0.01
    17   1    -0.02  -0.05   0.02     0.06   0.31  -0.04    -0.03  -0.06   0.01
    18   1    -0.02  -0.04   0.02     0.21   0.03  -0.09    -0.04  -0.03   0.04
    19   1    -0.09   0.09  -0.02     0.11  -0.10  -0.11    -0.03   0.02   0.04
    20   6    -0.03  -0.01   0.01    -0.01   0.04   0.06    -0.01  -0.01  -0.01
    21   1    -0.02  -0.05   0.01     0.16   0.18   0.22    -0.04  -0.04  -0.06
    22   7    -0.02  -0.05   0.02     0.08   0.14   0.07    -0.02  -0.03  -0.01
    23   6    -0.02  -0.02   0.01     0.05   0.08   0.03    -0.02  -0.01   0.00
    24   1    -0.03   0.02  -0.03    -0.03   0.04   0.00    -0.01   0.00   0.00
    25   8    -0.04   0.02  -0.01    -0.05   0.02   0.04    -0.01   0.00   0.00
    26   1     0.00  -0.01  -0.01     0.01   0.05   0.04    -0.02  -0.01  -0.01
    27   8     0.04   0.03  -0.02    -0.01   0.01  -0.01     0.01   0.02   0.03
    28   1     0.03   0.14   0.20    -0.02   0.03   0.04     0.02   0.06   0.07
    29   1    -0.21  -0.52   0.48    -0.02  -0.06   0.04    -0.11  -0.17   0.22
    30   8    -0.01   0.09   0.01     0.00  -0.19   0.01     0.03   0.04  -0.07
    31   1    -0.07  -0.01   0.10     0.16   0.08  -0.23     0.09   0.15  -0.17
    32   1     0.17  -0.32  -0.24    -0.43   0.12   0.15    -0.17   0.77   0.41
    33  29     0.02  -0.03  -0.04    -0.05  -0.04  -0.03     0.00   0.00   0.00
    34  17    -0.03  -0.05  -0.02    -0.01  -0.10  -0.03     0.00  -0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    200.2765               221.9164               232.2389
 Red. masses --      1.8471                 1.1558                 1.3487
 Frc consts  --      0.0437                 0.0335                 0.0429
 IR Inten    --     32.9638                 2.9147                 5.9577
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.01    -0.01  -0.01   0.00    -0.02  -0.02   0.01
     2   6     0.02  -0.04  -0.03    -0.01  -0.01  -0.01    -0.03  -0.01   0.05
     3   6     0.10   0.03  -0.01     0.01   0.01   0.00    -0.04   0.08   0.00
     4   1     0.15   0.04  -0.04     0.03   0.02  -0.01     0.10   0.61  -0.18
     5   1     0.13   0.04  -0.02     0.01   0.00  -0.01    -0.42  -0.19  -0.30
     6   1     0.08   0.08   0.06     0.01   0.01   0.03     0.22  -0.13   0.41
     7   7     0.03  -0.07  -0.07    -0.01  -0.02  -0.02    -0.03  -0.02   0.02
     8   1    -0.02  -0.03  -0.01    -0.02  -0.01   0.00    -0.03  -0.04   0.05
     9   1     0.07  -0.15  -0.07     0.00  -0.05  -0.02    -0.04  -0.04   0.02
    10   1     0.02  -0.05  -0.17    -0.01  -0.01  -0.06    -0.02  -0.02   0.00
    11   8    -0.03  -0.03  -0.01    -0.01  -0.01   0.00     0.00  -0.04  -0.05
    12   1    -0.02  -0.01  -0.01    -0.01  -0.01   0.00    -0.03  -0.01   0.02
    13   8    -0.02  -0.05   0.01    -0.01   0.00  -0.01     0.00  -0.04  -0.04
    14   1     0.08  -0.01  -0.22    -0.13   0.06   0.59    -0.01  -0.01  -0.03
    15   6     0.01  -0.01  -0.05     0.02   0.01   0.04    -0.01   0.00   0.00
    16   8     0.01   0.00  -0.02     0.00  -0.03  -0.02     0.00   0.00   0.01
    17   1    -0.02   0.08  -0.03     0.02   0.02  -0.02     0.01  -0.05   0.02
    18   1    -0.08   0.10  -0.02     0.42  -0.36  -0.09    -0.04   0.03   0.01
    19   1     0.08  -0.13   0.05    -0.23   0.33  -0.34     0.01   0.00   0.03
    20   6     0.01   0.00  -0.01     0.01   0.00  -0.01     0.01  -0.01   0.00
    21   1    -0.01   0.06   0.03     0.03   0.01   0.00    -0.01  -0.03  -0.03
    22   7    -0.02   0.05  -0.01     0.02   0.01  -0.01     0.01  -0.02   0.00
    23   6    -0.02   0.01  -0.01     0.02   0.02  -0.02     0.01  -0.01   0.00
    24   1     0.02   0.01   0.02     0.01  -0.01   0.01     0.00   0.00  -0.02
    25   8     0.03   0.01   0.00     0.01  -0.03   0.00     0.00   0.00  -0.01
    26   1    -0.03   0.01   0.02     0.01   0.01  -0.04     0.02  -0.01   0.00
    27   8     0.00   0.06   0.10     0.00   0.01   0.01     0.00   0.00  -0.01
    28   1     0.05   0.16   0.15     0.00   0.00   0.01     0.01   0.03   0.00
    29   1    -0.31  -0.39   0.55    -0.06  -0.04   0.08     0.03  -0.02  -0.02
    30   8    -0.02  -0.03   0.02     0.00  -0.01   0.01     0.00   0.01   0.01
    31   1    -0.03  -0.05   0.05     0.00   0.00   0.00    -0.01  -0.03  -0.01
    32   1     0.03  -0.28  -0.14    -0.01  -0.06  -0.03     0.02  -0.03  -0.02
    33  29    -0.03   0.02   0.00    -0.01   0.01   0.00     0.02   0.01   0.00
    34  17     0.02   0.02   0.02     0.01   0.01   0.01     0.01   0.03   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    259.5291               269.7102               274.7493
 Red. masses --      2.7770                 3.6005                 2.0634
 Frc consts  --      0.1102                 0.1543                 0.0918
 IR Inten    --     11.6536                11.6349                15.3359
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01  -0.03    -0.05   0.01  -0.02    -0.01  -0.02   0.05
     2   6    -0.04  -0.01  -0.04    -0.10  -0.01  -0.02    -0.05   0.00   0.09
     3   6     0.02  -0.02   0.02    -0.04   0.04   0.01    -0.07   0.18  -0.04
     4   1     0.06  -0.06   0.00    -0.04  -0.11   0.04    -0.23  -0.06   0.10
     5   1     0.03   0.01   0.07     0.12   0.13   0.07     0.31   0.33  -0.06
     6   1     0.01   0.00   0.03    -0.14   0.15  -0.07    -0.33   0.43  -0.28
     7   7    -0.05  -0.02  -0.08    -0.08  -0.06  -0.10    -0.01  -0.05   0.03
     8   1    -0.09  -0.01  -0.01    -0.15  -0.03   0.02    -0.03  -0.04   0.08
     9   1    -0.02  -0.08  -0.07    -0.08  -0.18  -0.10    -0.03  -0.11   0.03
    10   1    -0.06   0.00  -0.16    -0.09  -0.03  -0.25     0.01  -0.04  -0.02
    11   8     0.00  -0.01   0.01     0.02  -0.05   0.00     0.08  -0.09  -0.04
    12   1    -0.01  -0.04   0.02    -0.01  -0.09   0.04     0.02  -0.10   0.08
    13   8    -0.01   0.05  -0.04    -0.03   0.08  -0.05     0.03  -0.01  -0.04
    14   1     0.17   0.07   0.01    -0.19  -0.10  -0.13     0.01   0.02   0.02
    15   6     0.10   0.07   0.16    -0.04  -0.04  -0.17    -0.01   0.02   0.06
    16   8    -0.02  -0.06   0.10     0.05   0.05   0.12    -0.01  -0.02  -0.02
    17   1     0.05  -0.21   0.05     0.09  -0.21   0.12     0.00   0.02  -0.03
    18   1    -0.17   0.09   0.26     0.17   0.07  -0.25    -0.10   0.01   0.10
    19   1     0.27   0.02   0.39    -0.18   0.01  -0.35     0.05   0.02   0.14
    20   6     0.04   0.02  -0.01     0.02  -0.05   0.08     0.00   0.00  -0.02
    21   1     0.06  -0.12  -0.21    -0.01  -0.13   0.00     0.02   0.00   0.01
    22   7     0.08  -0.06  -0.05     0.05  -0.12   0.07     0.00   0.00  -0.02
    23   6     0.13   0.06  -0.02     0.03  -0.13   0.06     0.01   0.01  -0.02
    24   1    -0.01   0.01  -0.19     0.00  -0.03   0.01     0.00   0.01  -0.04
    25   8    -0.10  -0.08  -0.08     0.05   0.09   0.03    -0.02  -0.02  -0.03
    26   1     0.15   0.06  -0.06     0.10  -0.09   0.06     0.01   0.01  -0.02
    27   8    -0.02   0.02   0.01    -0.06   0.02   0.02     0.00   0.00  -0.01
    28   1    -0.05  -0.02   0.01     0.08   0.27   0.06     0.02   0.04   0.00
    29   1    -0.08   0.01   0.04     0.18  -0.08  -0.04     0.02  -0.03   0.01
    30   8    -0.02   0.01  -0.01     0.02   0.03   0.00     0.02   0.01   0.03
    31   1    -0.16  -0.06   0.31    -0.01  -0.03   0.05     0.13   0.02  -0.26
    32   1     0.34   0.03   0.06     0.11   0.06   0.04    -0.25  -0.13  -0.12
    33  29    -0.01   0.03   0.01     0.03   0.06   0.01     0.00  -0.01   0.00
    34  17    -0.01  -0.03  -0.01    -0.01  -0.06  -0.02     0.01   0.03   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    289.7521               296.0692               310.0247
 Red. masses --      2.0352                 3.5121                 1.1796
 Frc consts  --      0.1007                 0.1814                 0.0668
 IR Inten    --     90.7474               176.2573               250.8745
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02  -0.04   0.04     0.01   0.00   0.00
     2   6     0.01  -0.01  -0.01     0.03  -0.01   0.08     0.02   0.00   0.00
     3   6     0.01  -0.04   0.00    -0.03   0.08  -0.03     0.01   0.00  -0.01
     4   1     0.03   0.01  -0.02    -0.11   0.09   0.02     0.01   0.00  -0.01
     5   1    -0.08  -0.08   0.00     0.08   0.09  -0.12     0.02  -0.01  -0.02
     6   1     0.07  -0.10   0.05    -0.10   0.16  -0.09     0.01   0.00  -0.01
     7   7     0.01   0.00  -0.01     0.03  -0.01   0.09     0.01   0.01   0.00
     8   1     0.01   0.00  -0.01     0.08  -0.03   0.05     0.03   0.00  -0.01
     9   1     0.02  -0.01   0.00     0.04   0.00   0.09    -0.04   0.03  -0.01
    10   1    -0.01   0.00  -0.03     0.02  -0.01   0.09     0.01   0.00   0.04
    11   8    -0.05   0.03   0.00    -0.01  -0.03  -0.03    -0.01   0.01   0.00
    12   1    -0.02   0.05  -0.06    -0.02   0.04   0.02     0.00   0.03  -0.02
    13   8    -0.02  -0.01   0.04     0.03  -0.10  -0.02     0.01  -0.02   0.01
    14   1    -0.05   0.00   0.02     0.09   0.03   0.03     0.02   0.02   0.03
    15   6    -0.04   0.01   0.06     0.03  -0.01  -0.01     0.01   0.01   0.02
    16   8     0.00  -0.01  -0.03    -0.03   0.00  -0.07    -0.02  -0.03  -0.02
    17   1     0.02   0.01  -0.03    -0.03   0.05   0.01    -0.01   0.04  -0.02
    18   1    -0.13   0.01   0.09     0.07  -0.07  -0.03    -0.01  -0.02   0.03
    19   1     0.02   0.04   0.13    -0.01  -0.06  -0.05     0.02   0.01   0.04
    20   6     0.00   0.00  -0.03    -0.04   0.03  -0.01     0.00   0.00  -0.01
    21   1     0.02   0.01   0.05    -0.09   0.08  -0.06    -0.01   0.03   0.00
    22   7     0.00  -0.01  -0.01    -0.04   0.09  -0.01    -0.01   0.03  -0.01
    23   6     0.00  -0.01  -0.02    -0.06   0.06  -0.01    -0.01   0.02  -0.01
    24   1     0.00  -0.01  -0.03     0.00   0.03   0.12     0.01   0.03   0.00
    25   8     0.00  -0.02  -0.03     0.01   0.00   0.05     0.00  -0.01   0.00
    26   1     0.00  -0.01  -0.03    -0.10   0.03  -0.01    -0.02   0.01   0.00
    27   8     0.00   0.00   0.01     0.03  -0.01  -0.01    -0.08   0.00   0.00
    28   1     0.00  -0.02  -0.01    -0.05  -0.15  -0.04     0.22   0.60   0.25
    29   1    -0.03   0.01   0.02    -0.11   0.05   0.02     0.63  -0.27  -0.17
    30   8     0.05   0.02   0.06    -0.06  -0.02  -0.05    -0.01  -0.01   0.00
    31   1     0.31   0.12  -0.55    -0.28  -0.10   0.49    -0.02   0.00   0.03
    32   1    -0.57  -0.25  -0.23     0.50   0.17   0.18     0.02   0.01   0.01
    33  29     0.02   0.07   0.02     0.03   0.08   0.03     0.00   0.00   0.00
    34  17    -0.02  -0.09  -0.04    -0.03  -0.16  -0.06     0.00  -0.01   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    337.9381               394.5926               400.8324
 Red. masses --      6.7490                 2.4926                 2.1795
 Frc consts  --      0.4541                 0.2287                 0.2063
 IR Inten    --     35.3527                16.8303                37.6149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.07   0.07     0.07   0.06   0.08    -0.01  -0.01  -0.01
     2   6     0.15  -0.03   0.08     0.02   0.02   0.12    -0.01   0.00  -0.01
     3   6     0.07   0.05  -0.05    -0.15  -0.06   0.04     0.01   0.01   0.00
     4   1    -0.04   0.08   0.00    -0.34  -0.03   0.14     0.03   0.01  -0.01
     5   1     0.16   0.05  -0.16    -0.22  -0.10   0.00     0.02   0.01   0.00
     6   1     0.00   0.11  -0.11    -0.11  -0.17  -0.14     0.01   0.02   0.02
     7   7     0.07   0.09   0.13     0.04  -0.08  -0.11     0.00   0.00   0.02
     8   1     0.23  -0.06   0.04     0.00  -0.10   0.15     0.00   0.02  -0.02
     9   1     0.02   0.26   0.11     0.05  -0.42  -0.10     0.00   0.04   0.02
    10   1     0.03   0.04   0.32     0.09   0.00  -0.45    -0.01   0.00   0.05
    11   8    -0.04   0.03  -0.03    -0.02   0.15  -0.06     0.00  -0.02   0.00
    12   1     0.01   0.17  -0.07     0.04   0.29  -0.12    -0.01  -0.03   0.02
    13   8     0.08  -0.21   0.07     0.09  -0.05   0.00    -0.01   0.01  -0.01
    14   1    -0.10  -0.05  -0.04    -0.03  -0.01   0.01    -0.30  -0.09   0.06
    15   6     0.03   0.01  -0.05    -0.02   0.00   0.01    -0.13  -0.01   0.06
    16   8     0.07   0.02   0.21     0.00   0.00   0.00     0.07   0.00   0.03
    17   1     0.00  -0.25   0.05     0.02   0.04  -0.01     0.11   0.42  -0.17
    18   1     0.12   0.09  -0.09    -0.03   0.01   0.01    -0.22   0.03   0.09
    19   1    -0.03   0.08  -0.14    -0.01   0.02   0.02    -0.07   0.17   0.11
    20   6     0.09  -0.05   0.08     0.00  -0.01   0.00     0.05  -0.09  -0.02
    21   1    -0.01  -0.15  -0.17     0.01   0.02   0.04     0.07   0.25   0.35
    22   7     0.03  -0.12  -0.05     0.01   0.01   0.01     0.05   0.13   0.05
    23   6     0.12  -0.08   0.05     0.00  -0.01   0.00     0.01  -0.10   0.02
    24   1     0.01  -0.07  -0.17     0.00  -0.01  -0.04    -0.01  -0.12  -0.22
    25   8    -0.01   0.02  -0.06    -0.01   0.00  -0.02     0.00   0.02  -0.14
    26   1     0.18  -0.04   0.08     0.00  -0.01   0.01    -0.02  -0.09   0.11
    27   8    -0.01   0.00  -0.06     0.00   0.00   0.02     0.00   0.00  -0.01
    28   1    -0.04  -0.02  -0.02     0.15   0.11  -0.20    -0.01  -0.02  -0.02
    29   1     0.05   0.04  -0.12    -0.08   0.01   0.06    -0.02   0.02  -0.01
    30   8     0.00   0.06   0.00    -0.01   0.00  -0.01     0.00  -0.04  -0.02
    31   1     0.06   0.05  -0.14    -0.03   0.02   0.05    -0.06   0.29   0.32
    32   1    -0.11   0.00  -0.06     0.03   0.03   0.02     0.10   0.04   0.05
    33  29    -0.16   0.06  -0.07    -0.01  -0.01   0.00     0.00   0.00   0.00
    34  17     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    452.2174               464.3436               496.4010
 Red. masses --      1.5958                 1.8393                 1.9705
 Frc consts  --      0.1923                 0.2337                 0.2861
 IR Inten    --    177.8991                86.1281                20.5797
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.06  -0.01   0.03    -0.01   0.01   0.00
     2   6     0.00  -0.02   0.00    -0.02  -0.06  -0.01     0.00   0.01   0.01
     3   6     0.01   0.01   0.00     0.02   0.01  -0.01    -0.02   0.00   0.01
     4   1     0.01   0.01   0.00     0.04   0.00  -0.02    -0.03   0.00   0.02
     5   1     0.04   0.01  -0.02     0.13   0.05  -0.05    -0.03  -0.01   0.01
     6   1    -0.02   0.04   0.00    -0.05   0.12   0.01    -0.01  -0.02  -0.01
     7   7    -0.03   0.02  -0.01    -0.14   0.05  -0.10     0.02  -0.02  -0.01
     8   1    -0.01  -0.04   0.01    -0.07  -0.18   0.04    -0.01   0.02   0.01
     9   1    -0.05   0.05  -0.02    -0.24   0.18  -0.13    -0.01  -0.03  -0.02
    10   1    -0.05   0.01   0.02    -0.19   0.01   0.04     0.05  -0.01  -0.03
    11   8    -0.02   0.01  -0.01    -0.02   0.06  -0.02     0.01   0.00   0.00
    12   1    -0.01   0.05  -0.01     0.03   0.16  -0.09    -0.01   0.00   0.03
    13   8     0.02  -0.03   0.00     0.05  -0.07   0.03     0.00   0.01  -0.02
    14   1     0.01   0.00  -0.02    -0.02  -0.01   0.01     0.08   0.04  -0.01
    15   6     0.00   0.00   0.01    -0.01   0.00   0.00     0.03   0.00  -0.02
    16   8    -0.04   0.00  -0.07     0.01   0.01   0.00     0.03   0.00   0.09
    17   1     0.11  -0.04   0.03     0.02   0.04  -0.01    -0.26  -0.04  -0.07
    18   1    -0.07  -0.01   0.03    -0.02   0.00   0.01     0.13  -0.01  -0.06
    19   1     0.04   0.00   0.07    -0.01   0.01   0.01    -0.05  -0.08  -0.10
    20   6    -0.04   0.03  -0.02     0.01  -0.01  -0.01     0.05  -0.01   0.02
    21   1     0.20  -0.10   0.13    -0.02   0.03   0.02    -0.10  -0.02  -0.17
    22   7     0.08  -0.09   0.07     0.00   0.02   0.01    -0.17   0.01  -0.14
    23   6     0.01  -0.01  -0.03     0.00   0.00   0.00    -0.03   0.04   0.02
    24   1     0.01   0.06   0.14     0.00  -0.03   0.00     0.00  -0.05  -0.08
    25   8     0.01  -0.01   0.07     0.01   0.00  -0.01     0.00   0.00  -0.03
    26   1     0.05  -0.01  -0.13    -0.01  -0.01   0.01    -0.07   0.05   0.13
    27   8     0.00   0.00   0.00     0.00   0.03  -0.02    -0.01   0.02  -0.01
    28   1    -0.04  -0.03   0.07    -0.45  -0.31   0.55    -0.21  -0.13   0.25
    29   1     0.02  -0.02   0.00     0.10  -0.03  -0.03     0.06  -0.01  -0.03
    30   8     0.03  -0.03  -0.01    -0.02   0.01   0.00     0.04  -0.03   0.01
    31   1     0.06   0.78   0.41    -0.03  -0.23  -0.12     0.09   0.68   0.29
    32   1    -0.10  -0.06  -0.05     0.03   0.03   0.02    -0.16  -0.11  -0.08
    33  29    -0.01   0.01  -0.01     0.02  -0.01   0.02     0.02  -0.01   0.02
    34  17     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    510.5950               549.9571               559.0144
 Red. masses --      1.6181                 3.6079                 2.8490
 Frc consts  --      0.2485                 0.6429                 0.5246
 IR Inten    --    108.5705                19.3010                76.8751
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.00    -0.01  -0.01   0.00    -0.03  -0.02   0.00
     2   6     0.03   0.05   0.03     0.02   0.04   0.01     0.04   0.14   0.00
     3   6    -0.04  -0.01   0.02    -0.02   0.00   0.01    -0.05   0.01   0.03
     4   1    -0.11   0.00   0.06    -0.06   0.00   0.04    -0.17  -0.03   0.11
     5   1    -0.14  -0.05   0.04    -0.06  -0.01   0.03    -0.18  -0.01   0.12
     6   1     0.03  -0.12  -0.06     0.00  -0.04  -0.04     0.02  -0.13  -0.11
     7   7     0.14  -0.07   0.00     0.02   0.06  -0.05     0.03   0.19  -0.16
     8   1     0.05   0.12   0.01     0.00   0.05   0.02     0.00   0.14   0.03
     9   1     0.04  -0.09  -0.02    -0.03   0.07  -0.06    -0.02   0.12  -0.17
    10   1     0.24  -0.04  -0.03     0.04   0.05  -0.01     0.04   0.20  -0.17
    11   8     0.01  -0.03   0.01     0.01  -0.04   0.01     0.05  -0.12   0.02
    12   1    -0.02  -0.09   0.06    -0.03  -0.07   0.08    -0.13  -0.17   0.38
    13   8    -0.03   0.04  -0.02    -0.02  -0.04   0.01    -0.05  -0.15   0.03
    14   1    -0.03  -0.02   0.00     0.25   0.13  -0.04    -0.05  -0.03  -0.01
    15   6    -0.01   0.00   0.00     0.09   0.06   0.01    -0.02  -0.02  -0.01
    16   8    -0.01   0.01  -0.02     0.07  -0.06  -0.14     0.00   0.02   0.03
    17   1     0.08   0.01   0.01    -0.12  -0.14   0.31     0.01   0.05  -0.06
    18   1    -0.05   0.00   0.02     0.27   0.10  -0.06    -0.03  -0.02  -0.01
    19   1     0.02   0.03   0.03    -0.04  -0.19  -0.12    -0.01   0.01   0.00
    20   6    -0.01   0.00  -0.01     0.04  -0.03  -0.02     0.01   0.02   0.00
    21   1     0.04   0.00   0.05    -0.02  -0.14   0.13     0.01   0.03   0.02
    22   7     0.05  -0.01   0.03    -0.10  -0.07   0.25     0.01   0.01  -0.02
    23   6     0.01  -0.02  -0.01    -0.05   0.10   0.15     0.00  -0.02  -0.02
    24   1     0.00   0.00   0.05    -0.17  -0.45  -0.29     0.26   0.56  -0.05
    25   8     0.01   0.00   0.02    -0.04   0.02  -0.17    -0.01  -0.05   0.02
    26   1     0.02  -0.02  -0.05     0.01   0.14   0.18    -0.02  -0.03  -0.04
    27   8    -0.01   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    28   1    -0.48  -0.28   0.64    -0.02  -0.01   0.04     0.07   0.04  -0.09
    29   1     0.18  -0.06  -0.06     0.01  -0.01   0.00    -0.04   0.02   0.02
    30   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1    -0.02  -0.13  -0.05     0.00   0.05   0.02     0.00   0.01   0.00
    32   1     0.03   0.02   0.02     0.00   0.01   0.00     0.00   0.00   0.00
    33  29    -0.02   0.01  -0.01     0.00   0.01  -0.01     0.01   0.00   0.01
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    561.4360               567.0193               717.4567
 Red. masses --      1.3432                 1.2056                 3.5441
 Frc consts  --      0.2495                 0.2284                 1.0748
 IR Inten    --    103.5225               170.9197                 2.5874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.02   0.03    -0.05  -0.03   0.11
     2   6    -0.01  -0.03   0.00     0.00  -0.03  -0.02     0.09  -0.05   0.10
     3   6     0.01   0.00  -0.01     0.02  -0.03  -0.02     0.04  -0.03  -0.02
     4   1     0.04   0.01  -0.02     0.06  -0.05  -0.04    -0.10   0.03   0.05
     5   1     0.04   0.00  -0.03     0.03  -0.02   0.01     0.05  -0.07  -0.13
     6   1    -0.01   0.03   0.03     0.00   0.01   0.03     0.03  -0.04  -0.12
     7   7    -0.01  -0.05   0.04    -0.01  -0.03   0.02     0.02   0.05  -0.06
     8   1     0.00  -0.03   0.00     0.03  -0.07  -0.03     0.07  -0.13   0.12
     9   1     0.00  -0.02   0.04     0.00  -0.01   0.02    -0.12   0.16  -0.10
    10   1    -0.01  -0.05   0.05    -0.02  -0.03   0.03    -0.03   0.00   0.12
    11   8    -0.01   0.03   0.00     0.01   0.02  -0.08    -0.08  -0.06  -0.03
    12   1     0.05   0.03  -0.15    -0.36   0.29   0.87    -0.04   0.03  -0.08
    13   8     0.01   0.04  -0.01     0.00   0.03   0.02     0.01   0.12  -0.06
    14   1     0.01  -0.01  -0.03     0.00   0.00   0.00     0.17   0.10   0.01
    15   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.04  -0.02  -0.02
    16   8     0.04   0.01  -0.02     0.00   0.00   0.00    -0.04   0.00   0.16
    17   1    -0.03   0.00   0.05     0.00  -0.01   0.01    -0.07   0.34  -0.22
    18   1     0.07   0.02  -0.04     0.01   0.00   0.00    -0.05  -0.17  -0.01
    19   1    -0.05  -0.06  -0.05     0.00   0.00   0.00    -0.03  -0.15   0.01
    20   6     0.03   0.02   0.00     0.00   0.00   0.00     0.07   0.09  -0.10
    21   1    -0.02  -0.02   0.06    -0.01   0.00   0.00     0.25  -0.07   0.42
    22   7    -0.03  -0.01   0.06     0.00   0.00   0.01    -0.04  -0.10   0.08
    23   6    -0.02   0.00   0.04     0.00   0.00   0.00    -0.11   0.09  -0.11
    24   1     0.40   0.84  -0.21     0.02   0.04  -0.01     0.02  -0.15   0.10
    25   8    -0.04  -0.07  -0.03     0.00   0.00   0.00     0.11  -0.07  -0.04
    26   1    -0.02   0.00   0.01     0.00   0.00   0.00    -0.06   0.10  -0.19
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.04  -0.03   0.04    -0.01  -0.01   0.01     0.07   0.04  -0.09
    29   1     0.01   0.00  -0.01     0.01   0.00   0.00    -0.04   0.02   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    31   1     0.00   0.00   0.00     0.00  -0.02  -0.01    -0.03  -0.13  -0.03
    32   1     0.01   0.01   0.00     0.00   0.00   0.00     0.07   0.05   0.04
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    720.8432               724.0426               742.1195
 Red. masses --      1.3694                 4.8127                 1.5103
 Frc consts  --      0.4192                 1.4865                 0.4901
 IR Inten    --     15.0860                25.1551               120.9320
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.04     0.08   0.05  -0.15     0.02   0.02  -0.03
     2   6     0.02  -0.02   0.03    -0.14   0.06  -0.14    -0.04   0.01  -0.03
     3   6    -0.01   0.00   0.01    -0.08   0.05   0.05    -0.04   0.02   0.03
     4   1    -0.07   0.01   0.05     0.12  -0.04  -0.05    -0.01  -0.01   0.02
     5   1    -0.02  -0.02  -0.01    -0.09   0.10   0.20    -0.05   0.03   0.07
     6   1     0.00  -0.02  -0.03    -0.05   0.06   0.18    -0.02   0.01   0.05
     7   7     0.03  -0.04  -0.09     0.00  -0.12   0.04     0.02  -0.08  -0.06
     8   1    -0.01  -0.06   0.06    -0.12   0.16  -0.16    -0.06   0.01  -0.02
     9   1    -0.22   0.37  -0.17     0.02   0.01   0.04    -0.16   0.29  -0.12
    10   1     0.23  -0.12   0.52     0.22  -0.10   0.21     0.26  -0.14   0.49
    11   8    -0.03  -0.02  -0.01     0.12   0.10   0.05     0.03   0.03   0.01
    12   1    -0.01   0.02  -0.03     0.07  -0.02   0.11     0.02   0.02   0.02
    13   8     0.01   0.04  -0.02    -0.02  -0.16   0.07     0.00  -0.03   0.01
    14   1    -0.05  -0.04   0.01     0.11   0.06   0.03     0.03   0.03  -0.02
    15   6    -0.02  -0.02   0.00    -0.08  -0.05  -0.02     0.04   0.03   0.00
    16   8     0.00   0.00  -0.01    -0.03   0.01   0.16     0.00   0.00  -0.02
    17   1     0.18  -0.36   0.26     0.25  -0.27   0.25    -0.22   0.40  -0.32
    18   1    -0.03  -0.02   0.01    -0.11  -0.22  -0.01     0.05   0.06   0.00
    19   1    -0.01   0.02   0.01    -0.05  -0.16   0.03     0.02   0.03  -0.01
    20   6    -0.01  -0.01   0.00     0.07   0.09  -0.11    -0.02  -0.01   0.02
    21   1    -0.17   0.02  -0.32    -0.02  -0.04  -0.09     0.16  -0.01   0.33
    22   7     0.03   0.08   0.01     0.01   0.03   0.13    -0.03  -0.09  -0.05
    23   6     0.00   0.00   0.00    -0.12   0.10  -0.12     0.03  -0.02   0.02
    24   1     0.00   0.01  -0.01     0.03  -0.15   0.09    -0.01   0.03   0.00
    25   8     0.00   0.00   0.00     0.12  -0.08  -0.06    -0.02   0.02   0.02
    26   1    -0.03  -0.02   0.02    -0.12   0.09  -0.18     0.06   0.00   0.02
    27   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    28   1     0.09   0.04  -0.12     0.02   0.01  -0.03     0.06   0.03  -0.09
    29   1    -0.05   0.02   0.02     0.00   0.00   0.00    -0.04   0.02   0.01
    30   8     0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    31   1     0.02   0.08   0.02     0.01   0.02  -0.01    -0.02  -0.09  -0.02
    32   1    -0.04  -0.03  -0.02    -0.02  -0.01  -0.01     0.05   0.03   0.02
    33  29    -0.01   0.00   0.01     0.00   0.01  -0.01     0.00   0.02   0.01
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    788.2980               790.6661               868.1584
 Red. masses --      4.4749                 4.2379                 2.8008
 Frc consts  --      1.6384                 1.5609                 1.2437
 IR Inten    --      7.2926                 7.4509                 7.7986
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.02    -0.17   0.19   0.36     0.01  -0.01   0.01
     2   6     0.00   0.00   0.00    -0.06   0.06  -0.06    -0.01   0.00  -0.02
     3   6    -0.01   0.00   0.01     0.08  -0.05  -0.11    -0.01   0.01   0.00
     4   1    -0.02   0.01   0.01     0.34  -0.32  -0.21     0.03  -0.02  -0.02
     5   1     0.00   0.00  -0.01    -0.07   0.05   0.33    -0.02   0.02   0.05
     6   1    -0.01   0.01   0.00     0.22  -0.19   0.01     0.00   0.01   0.04
     7   7     0.00   0.00  -0.01    -0.02  -0.03   0.02     0.01   0.01   0.00
     8   1    -0.01   0.01   0.01     0.15  -0.26  -0.14     0.02  -0.01  -0.03
     9   1    -0.01   0.02  -0.01     0.04  -0.01   0.04     0.02   0.00   0.00
    10   1     0.01   0.00   0.02     0.04  -0.02   0.05     0.01   0.01  -0.01
    11   8    -0.01   0.00   0.00     0.12   0.03  -0.04    -0.01  -0.01   0.00
    12   1    -0.01   0.01   0.01     0.16  -0.22  -0.24     0.00   0.03  -0.01
    13   8     0.00   0.00   0.01    -0.04  -0.12  -0.11     0.02   0.00   0.00
    14   1    -0.34  -0.30  -0.21    -0.02  -0.01  -0.01     0.29   0.20   0.13
    15   6    -0.10  -0.12  -0.01     0.00   0.00   0.00    -0.13  -0.06  -0.04
    16   8     0.04  -0.16  -0.05     0.00  -0.01   0.00     0.15  -0.05  -0.02
    17   1    -0.04   0.07  -0.06     0.00   0.01   0.00     0.13   0.02  -0.08
    18   1     0.07   0.30  -0.09     0.01   0.02   0.00    -0.20  -0.52   0.00
    19   1    -0.23  -0.08  -0.18    -0.01   0.00  -0.01    -0.07  -0.33   0.09
    20   6     0.20   0.42   0.03     0.01   0.02   0.00     0.04  -0.07   0.15
    21   1    -0.01   0.03   0.01     0.00   0.00   0.01     0.22  -0.05  -0.01
    22   7     0.02   0.00  -0.03     0.00   0.00   0.00     0.08  -0.02  -0.04
    23   6     0.05  -0.03   0.07     0.00   0.00   0.00    -0.09   0.14  -0.08
    24   1    -0.16  -0.30  -0.11    -0.01  -0.01   0.00     0.00  -0.03  -0.28
    25   8    -0.12  -0.02   0.04     0.00   0.00   0.00    -0.11   0.07   0.06
    26   1    -0.16  -0.22  -0.20    -0.01  -0.01  -0.01     0.16   0.29  -0.04
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.01   0.00    -0.01   0.00   0.01    -0.01  -0.01   0.01
    29   1     0.01  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.03   0.02     0.00  -0.03  -0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    874.0971               967.5822               971.0776
 Red. masses --      2.8144                 2.4009                 2.4428
 Frc consts  --      1.2669                 1.3243                 1.3572
 IR Inten    --      5.1574                19.7000                30.6366
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.11   0.12    -0.01   0.01   0.00     0.05  -0.06   0.01
     2   6    -0.09   0.02  -0.15     0.01  -0.04   0.00    -0.05   0.19   0.02
     3   6    -0.12   0.06   0.05    -0.02  -0.01   0.02     0.12   0.04  -0.11
     4   1     0.28  -0.19  -0.14     0.03   0.02  -0.02    -0.12  -0.13   0.07
     5   1    -0.18   0.20   0.48     0.05   0.01  -0.02    -0.27  -0.04   0.13
     6   1    -0.05   0.06   0.35    -0.06   0.07   0.09     0.35  -0.36  -0.47
     7   7     0.08   0.05   0.00     0.02   0.02   0.00    -0.13  -0.09   0.03
     8   1     0.15  -0.08  -0.29     0.04  -0.06  -0.02    -0.21   0.34   0.10
     9   1     0.22   0.01   0.03     0.02   0.02  -0.01    -0.10  -0.13   0.05
    10   1     0.11   0.08  -0.08    -0.03   0.01  -0.02     0.16  -0.03   0.09
    11   8    -0.12  -0.09  -0.03     0.01   0.01   0.00    -0.06  -0.06   0.00
    12   1    -0.01   0.27  -0.12     0.01  -0.02   0.00    -0.03   0.13   0.00
    13   8     0.15   0.05   0.02    -0.02   0.00  -0.01     0.09   0.02   0.04
    14   1    -0.03  -0.02  -0.01    -0.14  -0.02   0.14    -0.02   0.00   0.03
    15   6     0.01   0.01   0.01     0.13   0.07  -0.08     0.02   0.01  -0.01
    16   8    -0.02   0.01   0.00     0.08  -0.04   0.01     0.01  -0.01   0.00
    17   1    -0.02   0.00   0.01     0.14  -0.08   0.07     0.02  -0.01   0.01
    18   1     0.02   0.05   0.00    -0.29  -0.09   0.08    -0.05  -0.02   0.01
    19   1     0.01   0.03  -0.01     0.38   0.57   0.16     0.07   0.10   0.03
    20   6    -0.01   0.01  -0.02     0.05   0.02   0.06     0.01   0.00   0.01
    21   1    -0.02   0.00   0.00    -0.09   0.00   0.13    -0.02   0.00   0.03
    22   7    -0.01   0.00   0.00    -0.13   0.01   0.09    -0.03   0.00   0.02
    23   6     0.01  -0.01   0.01    -0.04  -0.09  -0.17    -0.01  -0.02  -0.03
    24   1     0.00   0.00   0.03    -0.01  -0.02  -0.12     0.00   0.00  -0.02
    25   8     0.01  -0.01  -0.01    -0.06   0.03   0.05    -0.01   0.01   0.01
    26   1    -0.02  -0.03   0.01    -0.20  -0.20  -0.26    -0.04  -0.04  -0.05
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.02   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1081.4251              1086.0204              1118.8869
 Red. masses --      1.7540                 1.8528                 1.6111
 Frc consts  --      1.2085                 1.2875                 1.1884
 IR Inten    --      4.2707                 2.5955                 5.0117
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.02     0.00   0.00   0.00     0.01  -0.01  -0.06
     2   6     0.16  -0.05  -0.08    -0.01   0.00   0.01     0.03   0.02   0.09
     3   6    -0.02   0.14   0.07     0.00  -0.01  -0.01    -0.03   0.01  -0.06
     4   1    -0.20  -0.09   0.22     0.02   0.00  -0.02     0.24  -0.18  -0.19
     5   1    -0.38   0.10   0.34     0.03  -0.01  -0.02    -0.02   0.12   0.23
     6   1     0.20  -0.23  -0.18    -0.01   0.02   0.01     0.05  -0.03   0.16
     7   7    -0.05  -0.06   0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
     8   1     0.22  -0.19  -0.09    -0.02   0.02   0.01     0.25  -0.11  -0.02
     9   1     0.07   0.13   0.03    -0.01  -0.01   0.00    -0.21  -0.07  -0.05
    10   1    -0.53  -0.17   0.00     0.04   0.01   0.00     0.06   0.01  -0.02
    11   8     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    12   1    -0.02  -0.08   0.02     0.00   0.01   0.00    -0.01  -0.05   0.01
    13   8    -0.03   0.01  -0.01     0.00   0.00   0.00    -0.02   0.01   0.00
    14   1    -0.01  -0.01   0.01    -0.21  -0.16   0.16    -0.32  -0.30  -0.12
    15   6     0.00  -0.01  -0.01    -0.03  -0.13  -0.10     0.04  -0.08   0.05
    16   8     0.00   0.00   0.00    -0.03   0.01  -0.01     0.03   0.01   0.01
    17   1    -0.04   0.01   0.01    -0.51   0.10   0.15    -0.07  -0.01   0.02
    18   1    -0.03  -0.03   0.00    -0.40  -0.34   0.04     0.05   0.34   0.03
    19   1     0.02   0.02   0.01     0.20   0.24   0.14    -0.06   0.18  -0.12
    20   6     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.02  -0.07   0.02
    21   1     0.00  -0.01  -0.01     0.10  -0.09  -0.10     0.28  -0.11  -0.05
    22   7     0.00   0.00   0.00    -0.05   0.01   0.05     0.02  -0.01  -0.01
    23   6     0.01   0.01   0.00     0.17   0.09   0.03    -0.04   0.12  -0.03
    24   1     0.00   0.00   0.00    -0.01   0.01   0.06     0.02   0.00  -0.05
    25   8     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.01   0.00
    26   1     0.02   0.01   0.01     0.23   0.17   0.16    -0.32  -0.06  -0.12
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00  -0.02  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1119.7798              1190.1885              1191.1837
 Red. masses --      1.6181                 2.5383                 2.6775
 Frc consts  --      1.1954                 2.1185                 2.2384
 IR Inten    --      9.4342                87.7305               148.8533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.07    -0.01   0.05   0.04     0.00   0.01   0.01
     2   6     0.05   0.02   0.12     0.21   0.14  -0.10     0.02   0.02  -0.02
     3   6    -0.05   0.01  -0.08    -0.06  -0.08   0.09    -0.01  -0.01   0.01
     4   1     0.31  -0.23  -0.25     0.01   0.27  -0.01     0.00   0.04   0.00
     5   1    -0.02   0.15   0.29     0.32  -0.03  -0.23     0.04  -0.01  -0.03
     6   1     0.06  -0.03   0.22    -0.27   0.26   0.23    -0.04   0.03   0.03
     7   7    -0.02  -0.01  -0.01    -0.16  -0.08   0.00    -0.02  -0.01   0.00
     8   1     0.32  -0.14  -0.02     0.43   0.22  -0.25     0.05   0.04  -0.03
     9   1    -0.26  -0.09  -0.06    -0.02  -0.22   0.05    -0.01  -0.03   0.01
    10   1     0.09   0.02  -0.02     0.28   0.00   0.08     0.02   0.00   0.00
    11   8     0.00   0.01   0.01    -0.03  -0.05  -0.01     0.00  -0.01   0.00
    12   1    -0.02  -0.06   0.02    -0.03  -0.09  -0.02     0.00   0.01   0.00
    13   8    -0.03   0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    14   1     0.25   0.23   0.09    -0.01   0.01   0.03     0.03  -0.08  -0.26
    15   6    -0.03   0.06  -0.03     0.01   0.00  -0.01    -0.07  -0.04   0.11
    16   8    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.02   0.00   0.00
    17   1     0.06   0.00  -0.02    -0.05   0.02   0.00     0.28  -0.09   0.02
    18   1    -0.03  -0.26  -0.02    -0.04  -0.02   0.01     0.34   0.20  -0.06
    19   1     0.04  -0.15   0.09     0.03   0.04   0.02    -0.31  -0.34  -0.15
    20   6     0.02   0.05  -0.01     0.00   0.01   0.00    -0.01  -0.06  -0.04
    21   1    -0.21   0.08   0.04    -0.01   0.00  -0.03    -0.02   0.04   0.21
    22   7    -0.02   0.01   0.00     0.02  -0.01  -0.01    -0.16   0.04   0.07
    23   6     0.03  -0.10   0.02    -0.03   0.00   0.02     0.22   0.02  -0.18
    24   1    -0.02   0.00   0.04     0.01   0.00  -0.01    -0.03   0.02   0.03
    25   8     0.00  -0.01   0.00     0.00   0.00  -0.01    -0.03   0.03   0.06
    26   1     0.25   0.05   0.10    -0.05  -0.01   0.02     0.41   0.10  -0.25
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.01   0.00  -0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
    29   1    -0.02   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1228.9521              1242.1402              1265.4574
 Red. masses --      1.1500                 1.1386                 1.3507
 Frc consts  --      1.0234                 1.0351                 1.2744
 IR Inten    --    139.2338               111.3175               217.0369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.03     0.00   0.00   0.00    -0.01  -0.07   0.01
     2   6     0.00  -0.05   0.00     0.00   0.00   0.00     0.03  -0.01   0.00
     3   6     0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.01   0.00
     4   1    -0.06  -0.03   0.07    -0.01   0.00   0.01    -0.04  -0.02   0.02
     5   1    -0.07   0.00   0.02     0.00   0.00   0.00    -0.05   0.00   0.04
     6   1     0.07  -0.07  -0.09     0.00   0.00   0.00     0.00   0.01   0.02
     7   7    -0.07   0.04  -0.01    -0.01   0.00   0.00    -0.03   0.01  -0.01
     8   1     0.00  -0.47   0.07     0.01  -0.02   0.00     0.04   0.05  -0.02
     9   1     0.47  -0.17   0.15     0.02  -0.01   0.01     0.13  -0.06   0.04
    10   1     0.60   0.15   0.15     0.03   0.01   0.00     0.15   0.04   0.05
    11   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.07  -0.02   0.03
    12   1    -0.07  -0.20   0.03     0.00   0.00   0.00     0.32   0.90  -0.09
    13   8    -0.01   0.01   0.00     0.00   0.00   0.00    -0.10   0.00  -0.03
    14   1     0.00   0.00  -0.01    -0.04  -0.03   0.05     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.01  -0.02  -0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    17   1    -0.02   0.01   0.00     0.54  -0.21  -0.07     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.04  -0.02   0.00     0.00   0.00   0.00
    19   1    -0.01   0.00   0.00     0.07   0.09   0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.02  -0.04     0.00   0.00   0.00
    21   1    -0.02   0.00   0.00     0.45  -0.09   0.19     0.01   0.00   0.00
    22   7     0.00   0.00   0.00    -0.06   0.00  -0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.04     0.00   0.00   0.00
    24   1     0.01   0.00  -0.01    -0.14   0.12   0.33     0.02  -0.01  -0.04
    25   8     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
    26   1     0.00   0.00  -0.02    -0.02   0.12   0.46     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.02  -0.01   0.03     0.00   0.00   0.00    -0.01   0.00   0.01
    29   1     0.03  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03   0.01   0.01     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1273.9843              1344.7741              1349.2441
 Red. masses --      1.4279                 1.2385                 1.2342
 Frc consts  --      1.3654                 1.3196                 1.3238
 IR Inten    --    154.3258                11.6519                13.3844
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.02   0.02  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.09   0.01  -0.02    -0.02   0.00   0.00
     3   6     0.00   0.00   0.00     0.07   0.01   0.05     0.01   0.00   0.01
     4   1     0.00   0.00   0.00    -0.16   0.09   0.17    -0.03   0.02   0.03
     5   1     0.00   0.00   0.00    -0.07  -0.12  -0.14    -0.01  -0.02  -0.02
     6   1     0.00   0.00   0.00     0.01   0.01  -0.21     0.00   0.00  -0.04
     7   7     0.00   0.00   0.00     0.03   0.01   0.03     0.00   0.00   0.01
     8   1     0.00   0.01   0.00     0.49  -0.36  -0.34     0.10  -0.06  -0.07
     9   1     0.00   0.00   0.00    -0.49  -0.07  -0.10    -0.09  -0.01  -0.02
    10   1     0.00   0.00   0.00     0.13   0.08  -0.15     0.02   0.02  -0.03
    11   8     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    12   1     0.01   0.04   0.00     0.03   0.09  -0.02     0.01   0.02   0.00
    13   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1     0.05   0.02  -0.04     0.03   0.03   0.00    -0.16  -0.18  -0.02
    15   6     0.00   0.00   0.01    -0.01   0.01   0.00     0.06  -0.06   0.01
    16   8     0.09  -0.03   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    17   1    -0.32   0.13   0.05    -0.03  -0.01   0.02     0.16   0.08  -0.13
    18   1     0.05   0.03  -0.01     0.01  -0.03  -0.01    -0.06   0.18   0.05
    19   1    -0.02   0.01  -0.02     0.00  -0.04   0.01     0.02   0.20  -0.08
    20   6     0.03  -0.03  -0.09    -0.01   0.00   0.01     0.02   0.01  -0.03
    21   1    -0.25   0.04  -0.13     0.08  -0.02  -0.01    -0.47   0.14   0.04
    22   7     0.05  -0.01   0.03     0.00   0.01   0.00     0.02  -0.04   0.00
    23   6    -0.02   0.00  -0.03     0.01   0.00   0.00    -0.08   0.02  -0.02
    24   1    -0.33   0.26   0.75    -0.01   0.01   0.03     0.04  -0.03  -0.12
    25   8    -0.07   0.03  -0.02     0.00   0.00  -0.01    -0.01   0.00   0.02
    26   1    -0.06  -0.01   0.04    -0.09  -0.08  -0.05     0.50   0.43   0.23
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01   0.01  -0.02     0.01   0.00   0.00
    29   1     0.00   0.00   0.00    -0.03   0.01   0.01    -0.01   0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.02   0.03
    32   1    -0.02  -0.01  -0.01     0.00   0.00   0.00    -0.03   0.00  -0.01
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1376.8829              1385.7212              1439.9769
 Red. masses --      1.9128                 1.8997                 1.4243
 Frc consts  --      2.1365                 2.1493                 1.7401
 IR Inten    --    368.2943               480.7663                68.3040
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.16   0.06     0.01   0.04  -0.01    -0.01  -0.07  -0.01
     2   6     0.00  -0.12  -0.02     0.00   0.03   0.00    -0.10   0.06   0.10
     3   6     0.01   0.04   0.00     0.00  -0.01   0.00     0.03  -0.03   0.00
     4   1    -0.10  -0.06   0.09     0.03   0.01  -0.03     0.00   0.09   0.00
     5   1    -0.11   0.00   0.05     0.03   0.00  -0.01     0.01  -0.06  -0.05
     6   1     0.06  -0.03   0.02    -0.01   0.01   0.00    -0.06   0.06  -0.06
     7   7    -0.03   0.04   0.00     0.01  -0.01   0.00    -0.01  -0.02  -0.07
     8   1     0.16   0.66  -0.23    -0.05  -0.17   0.07     0.53   0.09  -0.29
     9   1    -0.23  -0.19  -0.03     0.07   0.05   0.01     0.61   0.20   0.09
    10   1     0.34   0.14  -0.04    -0.08  -0.03   0.01    -0.30  -0.15   0.15
    11   8     0.05   0.12  -0.02    -0.01  -0.03   0.00     0.01   0.04   0.00
    12   1    -0.06  -0.29   0.04     0.02   0.08  -0.01    -0.01  -0.08   0.01
    13   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.02  -0.01   0.01    -0.11  -0.07   0.03     0.00   0.00   0.01
    15   6     0.00   0.00  -0.01     0.01  -0.02  -0.02     0.00   0.00   0.00
    16   8     0.01   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
    17   1     0.09  -0.01  -0.04     0.35  -0.02  -0.15     0.03   0.00  -0.01
    18   1    -0.02  -0.01   0.00    -0.10  -0.04   0.02     0.00   0.00   0.00
    19   1     0.01  -0.01   0.00     0.02  -0.01   0.00     0.01   0.00   0.01
    20   6    -0.02   0.01   0.05    -0.08   0.03   0.18     0.00  -0.01  -0.01
    21   1    -0.06   0.03   0.04    -0.32   0.14   0.16    -0.03   0.01   0.01
    22   7    -0.01   0.00  -0.01    -0.03  -0.02  -0.03     0.00   0.00   0.00
    23   6     0.01   0.02   0.01     0.02   0.07   0.06     0.01   0.01   0.00
    24   1    -0.03   0.03   0.11    -0.14   0.12   0.43     0.00   0.00  -0.01
    25   8     0.01  -0.01  -0.03     0.05  -0.04  -0.12     0.00   0.00   0.00
    26   1     0.03  -0.02  -0.13     0.15  -0.03  -0.54    -0.04  -0.02   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00  -0.01    -0.01  -0.02   0.00    -0.01   0.00   0.01
    29   1    -0.01   0.00   0.01     0.03  -0.02   0.00     0.03  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00  -0.01     0.00   0.01   0.02     0.00   0.00  -0.01
    32   1     0.02   0.00   0.00    -0.02   0.00   0.00     0.01   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1443.4471              1471.5763              1472.8645
 Red. masses --      1.5220                 1.2353                 1.3184
 Frc consts  --      1.8684                 1.5761                 1.6851
 IR Inten    --     90.6513                 7.7093                34.3811
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.01  -0.08   0.00
     2   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.06  -0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.07  -0.07
     4   1     0.00   0.00   0.00     0.02  -0.02  -0.01    -0.38   0.36   0.13
     5   1     0.00   0.00  -0.01     0.01   0.00  -0.03    -0.21   0.05   0.50
     6   1     0.00   0.00   0.00     0.01  -0.02  -0.01    -0.23   0.39   0.24
     7   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.01  -0.01   0.02
     8   1     0.04   0.01  -0.02     0.00   0.02  -0.01    -0.13  -0.28   0.11
     9   1     0.06   0.02   0.01     0.00   0.00   0.00    -0.07   0.00  -0.01
    10   1    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.02   0.00  -0.02
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.00
    12   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01  -0.10   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    14   1    -0.01  -0.05  -0.13     0.42   0.24   0.22     0.03   0.02   0.01
    15   6     0.04   0.01   0.04    -0.07  -0.09  -0.03     0.00  -0.01   0.00
    16   8     0.01  -0.01  -0.01     0.01   0.00   0.01     0.00   0.00   0.00
    17   1    -0.33  -0.04   0.19     0.01  -0.02   0.01     0.00   0.00   0.00
    18   1    -0.01   0.04   0.05     0.24   0.44  -0.15     0.02   0.03  -0.01
    19   1    -0.10   0.03  -0.13     0.22   0.41   0.24     0.01   0.03   0.01
    20   6    -0.03   0.05   0.08     0.00  -0.02  -0.03     0.00   0.00   0.00
    21   1     0.55  -0.18  -0.17     0.09  -0.01   0.00     0.01   0.00   0.00
    22   7    -0.01   0.07   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    23   6    -0.09  -0.11  -0.05    -0.02   0.00   0.05     0.00   0.00   0.00
    24   1    -0.04   0.04   0.14     0.00  -0.01  -0.01     0.00   0.00   0.00
    25   8     0.02  -0.02  -0.05    -0.01   0.01   0.01     0.00   0.00   0.00
    26   1     0.55   0.23  -0.10     0.18   0.00  -0.33     0.01   0.00  -0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00  -0.01
    32   1     0.03   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1496.8587              1500.6643              1542.0395
 Red. masses --      1.5800                 1.7780                 1.0706
 Frc consts  --      2.0858                 2.3591                 1.4999
 IR Inten    --     44.3271               132.6046                14.9760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.00     0.05   0.18  -0.02     0.00   0.00   0.00
     2   6     0.00   0.02   0.00    -0.02  -0.10   0.04     0.00   0.00   0.00
     3   6    -0.01   0.00   0.01     0.06   0.01  -0.08     0.00   0.00   0.00
     4   1     0.08   0.03  -0.05    -0.44  -0.23   0.27    -0.01  -0.01   0.00
     5   1     0.04   0.00  -0.03    -0.20  -0.03   0.10     0.00   0.00  -0.01
     6   1     0.00  -0.04  -0.08     0.04   0.19   0.49     0.00   0.00   0.01
     7   7     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
     8   1    -0.02  -0.07   0.02     0.16   0.41  -0.15     0.00   0.00   0.00
     9   1     0.00   0.02   0.00     0.11  -0.06   0.02     0.00   0.00   0.00
    10   1    -0.01   0.00  -0.01     0.03   0.00   0.07     0.00   0.00   0.00
    11   8     0.01   0.01   0.00    -0.04  -0.08   0.00     0.00   0.00   0.00
    12   1     0.00  -0.01   0.00     0.00   0.07  -0.03     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.02   0.01     0.00   0.00   0.00
    14   1     0.40   0.12  -0.31     0.08   0.02  -0.06    -0.37  -0.16   0.02
    15   6    -0.05  -0.05   0.04    -0.01  -0.01   0.01    -0.03   0.02  -0.01
    16   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.07  -0.03     0.00   0.01  -0.01    -0.03   0.04  -0.01
    18   1     0.15   0.02  -0.05     0.02   0.00  -0.01     0.57  -0.06  -0.22
    19   1    -0.05   0.44  -0.05    -0.01   0.09  -0.01     0.36  -0.18   0.51
    20   6    -0.04   0.05   0.13    -0.01   0.01   0.03    -0.01   0.01   0.03
    21   1    -0.15   0.00  -0.06    -0.04   0.01  -0.01    -0.01  -0.02  -0.06
    22   7     0.02  -0.02   0.02     0.00  -0.01   0.00     0.01   0.00   0.01
    23   6     0.04   0.00  -0.11     0.01   0.00  -0.02    -0.02   0.00  -0.04
    24   1     0.02   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.01
    25   8     0.03  -0.02  -0.05     0.01   0.00  -0.01     0.01  -0.01  -0.01
    26   1    -0.28   0.02   0.55    -0.05   0.00   0.10     0.02   0.08   0.12
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01  -0.02  -0.01    -0.01  -0.01   0.00     0.00  -0.01  -0.01
    29   1     0.02  -0.02   0.00     0.01  -0.01   0.00     0.01  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.04   0.00  -0.01     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1544.5438              1548.5370              1548.8674
 Red. masses --      1.0411                 1.2057                 1.1510
 Frc consts  --      1.4633                 1.7035                 1.6269
 IR Inten    --     21.9715                77.5261                67.4118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.03   0.08  -0.01     0.01   0.02   0.00
     2   6    -0.03  -0.01  -0.01     0.00  -0.08   0.02     0.00  -0.03   0.01
     3   6    -0.04  -0.01  -0.03     0.00  -0.03   0.02     0.00  -0.01   0.00
     4   1    -0.30   0.33   0.09     0.22   0.51  -0.21     0.07   0.15  -0.06
     5   1     0.58   0.31   0.18    -0.10   0.09   0.42    -0.03   0.03   0.13
     6   1     0.34  -0.43   0.15    -0.16   0.03  -0.49    -0.05   0.01  -0.15
     7   7     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.05  -0.01  -0.06     0.05   0.24  -0.05     0.02   0.07  -0.02
     9   1     0.00   0.03   0.00     0.01  -0.05   0.00     0.01  -0.02   0.00
    10   1     0.01   0.01  -0.03     0.06   0.02   0.04     0.02   0.00   0.01
    11   8     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00  -0.01   0.00
    12   1     0.00   0.02   0.01     0.00   0.05   0.00     0.00   0.02   0.00
    13   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01  -0.04  -0.20    -0.04   0.12   0.62
    15   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.01  -0.02  -0.03
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.02  -0.01   0.00    -0.06   0.03   0.01
    18   1     0.00   0.00   0.00     0.07  -0.17  -0.01    -0.17   0.52   0.03
    19   1     0.00   0.00   0.00     0.02   0.12   0.02    -0.04  -0.38  -0.02
    20   6     0.00   0.00   0.00     0.01  -0.01  -0.01    -0.02   0.02   0.05
    21   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.02   0.00  -0.02
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    23   6     0.00   0.00   0.00    -0.01   0.01   0.02     0.02  -0.02  -0.07
    24   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    26   1     0.00   0.00   0.00     0.03   0.00  -0.07    -0.09   0.02   0.23
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.01
    32   1     0.00   0.00   0.00    -0.03   0.00   0.00    -0.01   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1654.7581              1655.1153              1724.2376
 Red. masses --      1.0893                 1.0888                 1.0861
 Frc consts  --      1.7574                 1.7574                 1.9025
 IR Inten    --     90.2803               136.1761                54.2690
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.01    -0.01   0.01   0.00     0.01   0.00   0.01
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00  -0.01    -0.01   0.00   0.01    -0.01   0.00   0.00
     6   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
     8   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.02   0.00
     9   1     0.02   0.04   0.00     0.04   0.05   0.00     0.02   0.20   0.00
    10   1     0.01   0.01  -0.03     0.03   0.01  -0.05     0.08   0.04  -0.16
    11   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01  -0.03   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    13   8    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.01  -0.01  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
    17   1    -0.01   0.00   0.01     0.00   0.01  -0.01    -0.30  -0.42   0.35
    18   1     0.00   0.01   0.00     0.00   0.01   0.00     0.03   0.00  -0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.02
    20   6     0.00   0.00   0.01     0.01   0.00   0.02    -0.02   0.01   0.00
    21   1     0.05  -0.01   0.00    -0.02   0.00  -0.01    -0.05   0.28   0.66
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.06
    23   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.01  -0.02
    24   1     0.00   0.00   0.01    -0.01   0.01   0.03     0.01   0.00  -0.01
    25   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.02   0.03   0.05
    27   8     0.01  -0.02  -0.01     0.02  -0.05  -0.03     0.00   0.00   0.00
    28   1     0.05   0.19   0.20     0.11   0.45   0.48     0.00   0.00  -0.01
    29   1    -0.19   0.18  -0.03    -0.46   0.42  -0.07     0.00   0.00   0.00
    30   8     0.05   0.02  -0.03    -0.02  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.26  -0.36   0.50     0.11   0.15  -0.21     0.00  -0.01   0.00
    32   1    -0.62   0.03  -0.09     0.26  -0.01   0.04     0.02   0.01   0.01
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1727.5939              1807.0546              1832.4970
 Red. masses --      1.0872                 7.5582                 7.8705
 Frc consts  --      1.9119                14.5415                15.5717
 IR Inten    --     95.6945              1037.1796               373.1747
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.01     0.57  -0.08   0.23    -0.15   0.02  -0.06
     2   6     0.01  -0.01   0.01    -0.04   0.04  -0.03     0.01  -0.01   0.01
     3   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.01  -0.01  -0.01     0.04  -0.05  -0.01    -0.01   0.01   0.00
     5   1    -0.03  -0.01   0.02     0.01  -0.01  -0.08     0.00   0.00   0.02
     6   1    -0.02   0.02   0.00    -0.01   0.01   0.02     0.00   0.00  -0.01
     7   7    -0.03  -0.05   0.02     0.01   0.00  -0.01     0.00   0.00   0.00
     8   1     0.02   0.06   0.01    -0.08   0.15  -0.01     0.02  -0.03   0.00
     9   1     0.07   0.71   0.01    -0.03  -0.18  -0.01    -0.03   0.10  -0.01
    10   1     0.27   0.15  -0.54    -0.15  -0.07   0.14     0.06   0.03  -0.07
    11   8     0.00   0.00   0.00    -0.05   0.02  -0.02     0.01   0.00   0.01
    12   1    -0.01  -0.02   0.00    -0.16  -0.47   0.06     0.04   0.11  -0.01
    13   8    -0.01   0.00  -0.01    -0.33   0.05  -0.13     0.09  -0.01   0.03
    14   1     0.00   0.00   0.00     0.01   0.00   0.01     0.04   0.02   0.04
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    16   8     0.00   0.00   0.00    -0.08   0.03  -0.03    -0.33   0.12  -0.12
    17   1     0.09   0.12  -0.10     0.00   0.02   0.00    -0.14  -0.07   0.10
    18   1    -0.01   0.00   0.00     0.00   0.02  -0.01     0.01   0.07  -0.02
    19   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.00
    20   6     0.00   0.00   0.00     0.14  -0.05   0.06     0.56  -0.20   0.20
    21   1     0.01  -0.08  -0.19    -0.05   0.00  -0.03     0.00   0.05   0.13
    22   7    -0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.01   0.00
    23   6     0.00   0.00   0.01    -0.01   0.00  -0.01    -0.03   0.01  -0.05
    24   1     0.00   0.00   0.00    -0.05   0.04   0.12    -0.17   0.14   0.44
    25   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.04   0.01  -0.04
    26   1     0.01  -0.01  -0.01    -0.01  -0.01  -0.05    -0.06  -0.05  -0.17
    27   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    28   1     0.00  -0.04  -0.06     0.00  -0.02  -0.02     0.00  -0.12  -0.14
    29   1     0.05  -0.04   0.01     0.01  -0.01   0.00     0.09  -0.09   0.02
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    31   1     0.01   0.02  -0.01     0.09   0.13  -0.12    -0.03  -0.04   0.03
    32   1     0.01   0.00   0.00     0.14  -0.01   0.02    -0.04   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3133.4867              3134.6188              3153.3479
 Red. masses --      1.0349                 1.0351                 1.0867
 Frc consts  --      5.9869                 5.9924                 6.3664
 IR Inten    --      9.2679                 7.7494                10.1177
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.04  -0.01  -0.07
     3   6     0.00   0.00   0.00     0.02  -0.02  -0.04     0.01   0.00   0.01
     4   1     0.00   0.00  -0.01     0.33   0.09   0.54    -0.03  -0.01  -0.05
     5   1     0.00  -0.01   0.00    -0.19   0.48  -0.19    -0.03   0.09  -0.03
     6   1     0.00   0.00   0.00    -0.41  -0.32   0.09    -0.07  -0.06   0.02
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.03  -0.01  -0.05     0.52   0.12   0.83
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.28   0.51  -0.13     0.00   0.01   0.00     0.00   0.00   0.00
    15   6    -0.03  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.20   0.01   0.55     0.00   0.00   0.01     0.00   0.00   0.00
    19   1     0.42  -0.06  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3157.9939              3211.8766              3214.3173
 Red. masses --      1.0861                 1.1042                 1.1047
 Frc consts  --      6.3820                 6.7116                 6.7245
 IR Inten    --     11.7349                13.1550                14.4493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.01  -0.06
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.38   0.11   0.64
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18  -0.49   0.17
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.20  -0.07
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.02   0.11
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.05  -0.08   0.02     0.10  -0.17   0.03     0.00   0.00   0.00
    15   6    -0.01   0.01   0.00     0.01   0.01  -0.09     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.02   0.00   0.08     0.27   0.02   0.71     0.00   0.00   0.00
    19   1     0.05  -0.01  -0.04    -0.48   0.07   0.37     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.04  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.47   0.83  -0.25     0.02  -0.04   0.01     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3216.7189              3217.6789              3449.0581
 Red. masses --      1.1041                 1.1050                 1.0682
 Frc consts  --      6.7312                 6.7407                 7.4872
 IR Inten    --     12.7592                12.0050               549.6711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.04  -0.08   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.05   0.00   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.23   0.53  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.60   0.47  -0.14     0.00   0.00   0.00    -0.01   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.07
     8   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.25   0.05   0.95
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.15  -0.05
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.35   0.66  -0.16     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.07  -0.06   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   1     0.00   0.00   0.00    -0.07  -0.02  -0.24     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.44   0.06   0.36     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.06   0.11  -0.03     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3467.6469              3651.0820              3655.2402
 Red. masses --      1.0674                 1.0801                 1.0796
 Frc consts  --      7.5619                 8.4828                 8.4989
 IR Inten    --    486.1700                75.7020                84.0783
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.07  -0.03
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00   0.04     0.00   0.00   0.00    -0.03  -0.01   0.14
    10   1     0.00   0.00   0.00     0.01  -0.02   0.00    -0.23   0.94   0.21
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04  -0.11  -0.14     0.25   0.54   0.78     0.01   0.01   0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.29   0.88  -0.32     0.04   0.14  -0.06     0.00   0.00   0.00
    22   7    -0.02  -0.06   0.03    -0.02  -0.05  -0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3890.9661              3910.5690              3921.9930
 Red. masses --      1.0524                 1.0506                 1.0672
 Frc consts  --      9.3871                 9.4657                 9.6717
 IR Inten    --    301.8387               268.3899               204.7900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06   0.01  -0.03
    12   1     0.00   0.00   0.00     0.11  -0.02   0.05     0.89  -0.18   0.40
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.01  -0.03   0.01     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.03  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8    -0.04   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.75  -0.46   0.31     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.15  -0.16  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.05   0.00   0.00     0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.81  -0.20   0.34    -0.10   0.03  -0.04
    32   1     0.00   0.00   0.00     0.03   0.23  -0.33     0.00  -0.03   0.05
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3933.2167              4028.9702              4031.6815
 Red. masses --      1.0669                 1.0765                 1.0783
 Frc consts  --      9.7247                10.2960                10.3265
 IR Inten    --    217.4576               223.7690               221.6962
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.86  -0.34   0.38    -0.01   0.00   0.00     0.00   0.00   0.00
    25   8    -0.05   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00    -0.04  -0.02  -0.05     0.00   0.00   0.00
    28   1    -0.03   0.02  -0.01     0.26  -0.18   0.09     0.00   0.00   0.00
    29   1     0.01   0.01   0.02     0.37   0.47   0.72     0.00   0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04   0.06
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.37   0.08  -0.13
    32   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.12   0.52  -0.75
    33  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  8 and mass  15.99491
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 29 and mass  62.92960
 Atom    34 has atomic number 17 and mass  34.96885
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4011.418876177.809476739.71824
           X            0.99971  -0.01697   0.01725
           Y            0.01871   0.99417  -0.10619
           Z           -0.01535   0.10648   0.99420
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02159     0.01402     0.01285
 Rotational constants (GHZ):           0.44990     0.29213     0.26778
 Zero-point vibrational energy     740813.4 (Joules/Mol)
                                  177.05866 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     16.76    44.14    50.37    65.52    91.10
          (Kelvin)            110.14   139.49   147.95   158.09   169.90
                              173.55   190.03   198.96   232.35   256.34
                              266.26   275.75   284.58   288.15   319.29
                              334.14   373.40   388.05   395.30   416.89
                              425.98   446.06   486.22   567.73   576.71
                              650.64   668.09   714.21   734.63   791.26
                              804.30   807.78   815.81  1032.26  1037.13
                             1041.73  1067.74  1134.18  1137.59  1249.08
                             1257.63  1392.13  1397.16  1555.93  1562.54
                             1609.83  1611.11  1712.41  1713.85  1768.19
                             1787.16  1820.71  1832.98  1934.83  1941.26
                             1981.02  1993.74  2071.80  2076.80  2117.27
                             2119.12  2153.64  2159.12  2218.65  2222.25
                             2228.00  2228.47  2380.82  2381.34  2480.79
                             2485.62  2599.95  2636.55  4508.38  4510.01
                             4536.96  4543.64  4621.17  4624.68  4628.14
                             4629.52  4962.42  4989.16  5253.09  5259.07
                             5598.23  5626.43  5642.87  5659.01  5796.78
                             5800.68
 
 Zero-point correction=                           0.282161 (Hartree/Particle)
 Thermal correction to Energy=                    0.305951
 Thermal correction to Enthalpy=                  0.306895
 Thermal correction to Gibbs Free Energy=         0.226172
 Sum of electronic and zero-point Energies=          -2900.495373
 Sum of electronic and thermal Energies=             -2900.471582
 Sum of electronic and thermal Enthalpies=           -2900.470638
 Sum of electronic and thermal Free Energies=        -2900.551361
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  191.987             80.572            169.896
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.479
 Vibrational            190.210             74.611             91.930
 Vibration     1          0.593              1.987              7.708
 Vibration     2          0.594              1.984              5.785
 Vibration     3          0.594              1.982              5.523
 Vibration     4          0.595              1.979              5.002
 Vibration     5          0.597              1.972              4.351
 Vibration     6          0.599              1.965              3.977
 Vibration     7          0.603              1.951              3.515
 Vibration     8          0.605              1.947              3.400
 Vibration     9          0.606              1.941              3.271
 Vibration    10          0.608              1.934              3.131
 Vibration    11          0.609              1.932              3.090
 Vibration    12          0.612              1.921              2.916
 Vibration    13          0.614              1.915              2.828
 Vibration    14          0.622              1.890              2.532
 Vibration    15          0.629              1.869              2.348
 Vibration    16          0.631              1.860              2.277
 Vibration    17          0.634              1.851              2.212
 Vibration    18          0.637              1.843              2.154
 Vibration    19          0.638              1.839              2.131
 Vibration    20          0.648              1.808              1.943
 Vibration    21          0.653              1.792              1.862
 Vibration    22          0.668              1.747              1.665
 Vibration    23          0.674              1.729              1.598
 Vibration    24          0.677              1.720              1.566
 Vibration    25          0.686              1.693              1.475
 Vibration    26          0.690              1.681              1.439
 Vibration    27          0.699              1.655              1.362
 Vibration    28          0.718              1.600              1.222
 Vibration    29          0.762              1.482              0.983
 Vibration    30          0.767              1.468              0.960
 Vibration    31          0.811              1.356              0.789
 Vibration    32          0.822              1.329              0.754
 Vibration    33          0.852              1.258              0.667
 Vibration    34          0.866              1.227              0.632
 Vibration    35          0.905              1.140              0.544
 Vibration    36          0.915              1.120              0.526
 Vibration    37          0.917              1.115              0.521
 Vibration    38          0.923              1.103              0.510
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.929498-104       -104.031751       -239.541960
 Total V=0       0.566226D+26         25.752990         59.298451
 Vib (Bot)       0.463732-119       -119.333733       -274.776075
 Vib (Bot)    1  0.177882D+02          1.250132          2.878535
 Vib (Bot)    2  0.674855D+01          0.829211          1.909328
 Vib (Bot)    3  0.591233D+01          0.771759          1.777041
 Vib (Bot)    4  0.454163D+01          0.657212          1.513287
 Vib (Bot)    5  0.326008D+01          0.513229          1.181753
 Vib (Bot)    6  0.269160D+01          0.430010          0.990135
 Vib (Bot)    7  0.211799D+01          0.325923          0.750465
 Vib (Bot)    8  0.199462D+01          0.299860          0.690454
 Vib (Bot)    9  0.186400D+01          0.270447          0.622727
 Vib (Bot)   10  0.173133D+01          0.238381          0.548892
 Vib (Bot)   11  0.169393D+01          0.228896          0.527054
 Vib (Bot)   12  0.154269D+01          0.188279          0.433528
 Vib (Bot)   13  0.147112D+01          0.167648          0.386024
 Vib (Bot)   14  0.125131D+01          0.097364          0.224190
 Vib (Bot)   15  0.112804D+01          0.052325          0.120483
 Vib (Bot)   16  0.108340D+01          0.034791          0.080109
 Vib (Bot)   17  0.104366D+01          0.018557          0.042730
 Vib (Bot)   18  0.100894D+01          0.003865          0.008900
 Vib (Bot)   19  0.995495D+00         -0.001961         -0.004515
 Vib (Bot)   20  0.890625D+00         -0.050305         -0.115832
 Vib (Bot)   21  0.847251D+00         -0.071988         -0.165758
 Vib (Bot)   22  0.748574D+00         -0.125765         -0.289585
 Vib (Bot)   23  0.716658D+00         -0.144688         -0.333156
 Vib (Bot)   24  0.701696D+00         -0.153851         -0.354256
 Vib (Bot)   25  0.660079D+00         -0.180404         -0.415396
 Vib (Bot)   26  0.643753D+00         -0.191281         -0.440440
 Vib (Bot)   27  0.609920D+00         -0.214727         -0.494428
 Vib (Bot)   28  0.550179D+00         -0.259496         -0.597511
 Vib (Bot)   29  0.453478D+00         -0.343444         -0.790809
 Vib (Bot)   30  0.444395D+00         -0.352231         -0.811043
 Vib (Bot)   31  0.378531D+00         -0.421898         -0.971457
 Vib (Bot)   32  0.364979D+00         -0.437732         -1.007915
 Vib (Bot)   33  0.332146D+00         -0.478672         -1.102182
 Vib (Bot)   34  0.318846D+00         -0.496419         -1.143046
 Vib (Bot)   35  0.285366D+00         -0.544598         -1.253983
 Vib (Bot)   36  0.278296D+00         -0.555493         -1.279069
 Vib (Bot)   37  0.276443D+00         -0.558394         -1.285751
 Vib (Bot)   38  0.272228D+00         -0.565068         -1.301117
 Vib (V=0)       0.282493D+11         10.451008         24.064336
 Vib (V=0)    1  0.182952D+02          1.262338          2.906640
 Vib (V=0)    2  0.726705D+01          0.861358          1.983351
 Vib (V=0)    3  0.643344D+01          0.808443          1.861509
 Vib (V=0)    4  0.506907D+01          0.704929          1.623158
 Vib (V=0)    5  0.379820D+01          0.579578          1.334528
 Vib (V=0)    6  0.323764D+01          0.510229          1.174846
 Vib (V=0)    7  0.267620D+01          0.427519          0.984399
 Vib (V=0)    8  0.255634D+01          0.407618          0.938575
 Vib (V=0)    9  0.242990D+01          0.385588          0.887850
 Vib (V=0)   10  0.230209D+01          0.362122          0.833816
 Vib (V=0)   11  0.226619D+01          0.355296          0.818098
 Vib (V=0)   12  0.212170D+01          0.326683          0.752215
 Vib (V=0)   13  0.205377D+01          0.312551          0.719676
 Vib (V=0)   14  0.184751D+01          0.266586          0.613837
 Vib (V=0)   15  0.173389D+01          0.239021          0.550366
 Vib (V=0)   16  0.169322D+01          0.228713          0.526630
 Vib (V=0)   17  0.165725D+01          0.219387          0.505157
 Vib (V=0)   18  0.162604D+01          0.211131          0.486146
 Vib (V=0)   19  0.161401D+01          0.207905          0.478720
 Vib (V=0)   20  0.152138D+01          0.182237          0.419616
 Vib (V=0)   21  0.148379D+01          0.171371          0.394597
 Vib (V=0)   22  0.140020D+01          0.146191          0.336616
 Vib (V=0)   23  0.137384D+01          0.137937          0.317611
 Vib (V=0)   24  0.136161D+01          0.134054          0.308670
 Vib (V=0)   25  0.132807D+01          0.123222          0.283729
 Vib (V=0)   26  0.131512D+01          0.118965          0.273927
 Vib (V=0)   27  0.128867D+01          0.110142          0.253612
 Vib (V=0)   28  0.124344D+01          0.094623          0.217879
 Vib (V=0)   29  0.117501D+01          0.070043          0.161279
 Vib (V=0)   30  0.116894D+01          0.067794          0.156101
 Vib (V=0)   31  0.112713D+01          0.051972          0.119670
 Vib (V=0)   32  0.111904D+01          0.048845          0.112471
 Vib (V=0)   33  0.110027D+01          0.041498          0.095553
 Vib (V=0)   34  0.109301D+01          0.038625          0.088937
 Vib (V=0)   35  0.107570D+01          0.031692          0.072974
 Vib (V=0)   36  0.107223D+01          0.030289          0.069742
 Vib (V=0)   37  0.107133D+01          0.029924          0.068903
 Vib (V=0)   38  0.106930D+01          0.029101          0.067009
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.462630D+07          6.665234         15.347267
 
                                                    Alanine_SS_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
     443333     33     33  33333333                    111111111111111111111111111111                                                
     009998     66     44  22221111                    88776655555444443333222211110099887777775555544443332222222211111111111       
     323219     55     64  11115533                    302255444409774487447642992188767698422166551965093199776320998763321109764331
     293211     51     89  87428353                    278455995217323067954529100961184818241771901642158060500220825818218037736512
 
     XXXXXX     XX     XX  XXXXXXXX                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XXXXXX     X      XX                              XXX XX    X   X XX  XXXXXX          X   XX  X XX   XXX      X X X             
     XXXXXX            XX                              XX  X     X     XX  XX XX               X      X   XX         X               
     XXXXXX            XX                              XX              XX   X                             X                          
         XX            XX                              XX              XX                                 X                          
          X            XX                              XX              XX                                                            
                       XX                              XX              XX                                                            
                       XX                               X              X                                                             
                       XX                               X              X                                                             
                        X                               X                                                                            
                        X                               X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001679    0.000004219    0.000000929
      2        6           0.000000340    0.000003996    0.000000291
      3        6           0.000001589    0.000006088   -0.000000323
      4        1           0.000002318    0.000005798   -0.000000544
      5        1           0.000003021    0.000006275   -0.000000902
      6        1           0.000001006    0.000007718   -0.000000117
      7        7           0.000001667    0.000002042   -0.000000853
      8        1           0.000000229    0.000004404    0.000000449
      9        1           0.000001467    0.000000802   -0.000000618
     10        1           0.000003421    0.000002596   -0.000001190
     11        8          -0.000002894    0.000004821    0.000001650
     12        1          -0.000003062    0.000005115    0.000001931
     13        8          -0.000001131    0.000002634    0.000001031
     14        1           0.000002923   -0.000004581   -0.000001446
     15        6           0.000001429   -0.000005325   -0.000000887
     16        8          -0.000000330   -0.000002577    0.000000246
     17        1           0.000001337   -0.000001442   -0.000000753
     18        1           0.000001770   -0.000005321   -0.000000990
     19        1           0.000001932   -0.000007022   -0.000001563
     20        6          -0.000001074   -0.000004149    0.000000154
     21        1          -0.000001032   -0.000000627    0.000000518
     22        7           0.000000168   -0.000001611   -0.000000162
     23        6          -0.000000370   -0.000003880   -0.000000286
     24        1          -0.000002667   -0.000006549    0.000000982
     25        8          -0.000001950   -0.000005879    0.000000767
     26        1          -0.000002027   -0.000004281    0.000000074
     27        8           0.000000429   -0.000001537   -0.000000603
     28        1          -0.000000274   -0.000002076   -0.000000060
     29        1          -0.000000441   -0.000001242    0.000000105
     30        8          -0.000003717   -0.000000359    0.000001400
     31        1          -0.000003643    0.000001412    0.000001549
     32        1          -0.000004315    0.000001034    0.000001913
     33       29           0.000001063   -0.000000185   -0.000000722
     34       17           0.000004496   -0.000000312   -0.000001970
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007718 RMS     0.000002737
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu May 13 06:33:25 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0272\Freq\UBHandHLYP\6-311++G(d,p)\C6H18Cl1Cu1N2O6(1+
 ,2)\ACF6\13-May-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine
 ) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_SS_Tra
 ns_Neu_CuCl_H2O\\1,2\C,2.3229809642,1.1396468042,-0.1313184143\C,2.849
 1123641,-0.1470624597,0.4623432217\C,3.7650674576,-0.8368907852,-0.546
 8491891\H,3.2217546183,-1.0896667375,-1.4509048189\H,4.1561310814,-1.7
 459156857,-0.1053392077\H,4.6047934056,-0.2050271718,-0.8103386826\N,1
 .6913456936,-0.9845141675,0.7936914815\H,3.4121907181,0.0913065405,1.3
 595946849\H,1.429393129,-0.8428073954,1.7682196004\H,1.9228701644,-1.9
 596499909,0.6875220376\O,3.104321178,2.1768391843,-0.2082393884\H,3.96
 01092179,2.0396000916,0.1996398323\O,1.1950404899,1.2145530935,-0.5730
 430102\H,-3.1789772301,-1.6276752377,-0.1623612609\C,-3.6822037056,-0.
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 1.7940396683,-0.4046936928,-2.0548351215\H,-4.0563636837,-0.8580863134
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 63,0.7156109165,0.9586319697\H,-1.251284782,1.096648367,-1.7291738066\
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 \O,0.6238859554,-0.3004504789,3.4143069824\H,-0.138887085,0.1539991139
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 ,2.8876651251,-1.9962997473\H,0.2654867615,2.7151797811,-1.6361584383\
 H,-0.4705631318,3.3444186327,-2.8213898178\Cu,0.0484498152,-0.56318002
 97,-0.3167437018\Cl,-0.378376484,-2.7415082362,-0.8890536141\\Version=
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 511\Dipole=1.4448911,3.59931,0.1183906\DipoleDeriv=2.5347978,0.6009107
 ,0.4593723,0.4872977,1.7264397,-0.0888071,0.6118905,-0.2002859,0.63399
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 0.0979764,0.0180269,0.0841586,-0.0419234,-0.0524633,-0.0593901,-0.0346
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 ,-1.2439644,-0.5879675,-0.0850283,-0.8744166,-1.2396351,-0.0931957,0.0
 072138,0.0580462,-0.438869,0.5053084,0.1004978,0.0049264,0.1056087,0.4
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 94,0.0499009,0.0883623,0.0395607,0.0296414,0.0785457,0.0310306,0.06799
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 5,0.2319717,-0.0783631,-0.0235708,-0.036346,0.2898081,-0.0036537,0.025
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 7192,2.4182442,-0.843392,-0.1118791,-0.8626417,0.9381472,0.368219,0.00
 52555,0.4946112,1.474545,0.2952152,0.1950336,-0.038109,0.1624912,0.594
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 0673635,0.1200843,-0.7050091,0.1058876,0.0418522,0.1475289,-0.6111858,
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 .3833339,0.5299154,-0.7827833,-0.2907739,0.6670185,-0.4702629,-0.87962
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 0839,-0.0084238,0.0354826,-0.8524756,-0.0269738,0.0210598,-0.005972,-0
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                                                                                    A
                                                                                  AA
                                                                                 AAA
                                                                                AAAA
                                                                               AAAAA
                                                                              AAAAAA   KKKKKKKK
                                                                             AAAAAAA   KKKKKKKK
                                                                            AAAAAAAA   KKKKKKKK
                                       ZZZZZZZZZZZZZZZZZZZZ                AAAA  AAA   KKKKKKKK
                                       ZZZZZZZZZZZZZZZZZZZ                AAAA   AAA   KKKKKKKK          K
                                       ZZZZZZZZZZZZZZZZZZ                AAAA    AAA   KKKKKKKK         KKK
                                       ZZZZZZZZZZZZZZZZZ                AAAA     AAA   KKKKKKKK        KKKKK
                                       ZZZZZZZZZZZZZZZZ                AAAA      AAA   KKKKKKKK       KKKKKKK
                                                ZZZZZZ                AAAA       AAA   KKKKKKKK      KKKKKKK
                                               ZZZZZZ                AAAA        AAA   KKKKKKKK     KKKKKKK
                                              ZZZZZZ                AAAA         AAA   KKKKKKKK    KKKKKKK
                                             ZZZZZZ                AAAA          AAA   KKKKKKKK   KKKKKKK
                                            ZZZZZZ                AAAAAAAAAAAAAAAAAA   KKKKKKKK  KKKKKKK
                                           ZZZZZZ                AAAAAAAAAAAAAAAAAAA   KKKKKKKK KKKKKKK
                                          ZZZZZZ                AAAAAAAAAAAAAAAAAAAA   KKKKKKKKKKKKKKK
                                         ZZZZZZ                AAAAAAAAAAAAAAAAAAAAA   KKKKKKKKKKKKKK
                                        ZZZZZZ                AAAAAA        AAAAAAAA   KKKKKKKKKKKKK
                                       ZZZZZZ                AAAAAA         AAAAAAAA   KKKKKKKKKKKK
                                      ZZZZZZ                AAAAAA          AAAAAAAA   KKKKKKKKKKK
                                     ZZZZZZ                AAAAAA           AAAAAAAA   KKKKKKKKKKKK
                                    ZZZZZZ                AAAAAA            AAAAAAAA   KKKKKKKKKKKKK
                                   ZZZZZZ                AAAAAA             AAAAAAAA   KKKKKKKKKKKKKK
                                  ZZZZZZ                AAAAAA              AAAAAAAA   KKKKKKKKKKKKKKK
                                 ZZZZZZ                AAAAAA               AAAAAAAA   KKKKK KKKKKKKKKK
                                ZZZZZZ                AAAAAA                AAAAAAAA   KKKKK  KKKKKKKKKK
                               ZZZZZZ                AAAAAA                            KKKKK   KKKKKKKKKK
                              ZZZZZZ                AAAAAA                             KKKKK    KKKKKKKKKK
                             ZZZZZZ                                                    KKKKK     KKKKKKKKKK
                            ZZZZZZ                                                     KKKKK      KKKKKKKKKK
                           ZZZZZZ                                                      KKKKK       KKKKKKKKKK
                          ZZZZZZ                                                       KKKKK        KKKKKKKKKK
                         ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK         KKKKKKKKKK
                        ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK          KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK           KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK            KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK             KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK              KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK               KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK                KKKKKKKKKK
                       ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ                      KKKKK
                                                                                       KKKKK
                                                                                          (J.P.)
 Job cpu time:      10 days 14 hours 48 minutes  1.3 seconds.
 File lengths (MBytes):  RWF=   2065 Int=      0 D2E=      0 Chk=     45 Scr=      2
 Normal termination of Gaussian 09 at Thu May 13 06:33:26 2021.
